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Venetoclax Impurity S2B

CAT: 0572-TRC-V121035-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V121035-50MGSize:50 mg
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CAS Number
2270190-88-8
Synonyms
Benzamide, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-[[1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ox
Hazard Statement
No Data Available
Smiles
CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c(c5)N(=O)=O)c(Oc7cnc8c(ccn8C(=O)c9ccc(cc9Oc%10cnc%11[nH]ccc%11c%10)N%12CCN(CC%13=C(CC(C)(C)CC%13)c%14ccc(Cl)cc%14)CC%12)c7)c4
Molecular Formula
C78 H83 Cl2 N11 O9 S
Molecular Weight
1421.533
InChI
InChI=1S/C78H83Cl2N11O9S/c1-77(2)25-19-56(67(44-77)52-5-9-58(79)10-6-52)49-86-29-33-88(34-30-86)60-13-16-65(75(92)85-101(96,97)64-15-18-69(70(43-64)91(94)95)82-46-51-23-37-98-38-24-51)71(41-60)99-63-40-55-22-28-90(74(55)84-48-63)76(93)66-17-14-61(42-72(66)100-62-39-54-21-27-81-73(54)83-47-62)89-35-31-87(32-36-89)50-57-20-26-78(3,4)45-68(57)53-7-11-59(80)12-8-53/h5-18,21-22,27-28,39-43,47-48,51,82H,19-20,23-26,29-38,44-46,49-50H2,1-4H3,(H,81,83)(H,85,92)
Additionnal Information
IUPAC name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]pyrrolo[2,3-b]pyridin-5-yl]oxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

Chemical Information

Venetoclax Impurity S2B
CAS Number2270190-88-8
PubChem CID169447704
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]pyrrolo[2,3-b]pyridin-5-yl]oxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
Molecular FormulaC78H83Cl2N11O9S
Molecular Weight1421.5
XLogP14.6
Topological Polar Surface Area234
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count19
Heavy Atom Count101
Formal Charge0
Complexity2990
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8C(=O)C9=C(C=C(C=C9)N1CCN(CC1)CC1=C(CC(CC1)(C)C)C1=CC=C(C=C1)Cl)OC1=CN=C2C(=C1)C=CN2)C
InChI
InChI=1S/C78H83Cl2N11O9S/c1-77(2)25-19-56(67(44-77)52-5-9-58(79)10-6-52)49-86-29-33-88(34-30-86)60-13-16-65(75(92)85-101(96,97)64-15-18-69(70(43-64)91(94)95)82-46-51-23-37-98-38-24-51)71(41-60)99-63-40-55-22-28-90(74(55)84-48-63)76(93)66-17-14-61(42-72(66)100-62-39-54-21-27-81-73(54)83-47-62)89-35-31-87(32-36-89)50-57-20-26-78(3,4)45-68(57)53-7-11-59(80)12-8-53/h5-18,21-22,27-28,39-43,47-48,51,82H,19-20,23-26,29-38,44-46,49-50H2,1-4H3,(H,81,83)(H,85,92)
InChIKey
KZRJVBYNDFMXPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Venetoclax Impurity S2B
CAS: 2270190-88-8
CID: 169447704
Formula: C78H83Cl2N11O9S
MW: 1421.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1421.5
XLogP314.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count19
Exact Mass1419.5472998
Monoisotopic Mass1419.5472998
Topological Polar Surface Area234 Ų
Heavy Atom Count101
Formal Charge0
Complexity2990
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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