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BRD0639

CAT: 0127-BUP03320-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03320-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2760881-74-9
Purity
=98%
Smiles
S(NCCC1=CC=CC=N1)(=O)(=O)C2=CC(NC([C@H](C)N3C(=O)C=C(Cl)C=N3)=O)=CC=C2C

Chemical Information

CID 156621384
CAS Number2760881-74-9
PubChem CID156621384
IUPAC Name(2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]propanamide
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.9
XLogP1.9
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity857
SMILES
CC1=C(C=C(C=C1)NC(=O)[C@H](C)N2C(=O)C=C(C=N2)Cl)S(=O)(=O)NCCC3=CC=CC=N3
InChI
InChI=1S/C21H22ClN5O4S/c1-14-6-7-18(26-21(29)15(2)27-20(28)11-16(22)13-24-27)12-19(14)32(30,31)25-10-8-17-5-3-4-9-23-17/h3-7,9,11-13,15,25H,8,10H2,1-2H3,(H,26,29)/t15-/m0/s1
InChIKey
BXDCFRRDENJUJM-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of CID 156621384
CAS: 2760881-74-9
CID: 156621384
Formula: C21H22ClN5O4S
MW: 475.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.9
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass475.1081031
Monoisotopic Mass475.1081031
Topological Polar Surface Area129 Ų
Heavy Atom Count32
Formal Charge0
Complexity857
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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