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VU533

CAT: 0127-BUP09289-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09289-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
923417-09-8
Synonyms
Nape-Pld activator
Purity
=98%
Smiles
CC1=CC=C(C)C2=C1SC(NC(=O)C1CCN(CC1)S(=O)(=O)C1=CC=C(F)C=C1)=N2

Chemical Information

N-(4,7-dimethylbenzo[d]thiazol-2-yl)-1-((4-fluorophenyl)sulfonyl)piperidine-4-carboxamide
CAS Number923417-09-8
PubChem CID16831624
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.6
XLogP4
Topological Polar Surface Area116
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity715
SMILES
CC1=C2C(=C(C=C1)C)SC(=N2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H22FN3O3S2/c1-13-3-4-14(2)19-18(13)23-21(29-19)24-20(26)15-9-11-25(12-10-15)30(27,28)17-7-5-16(22)6-8-17/h3-8,15H,9-12H2,1-2H3,(H,23,24,26)
InChIKey
UKXHDJBIBJBTIU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4,7-dimethylbenzo[d]thiazol-2-yl)-1-((4-fluorophenyl)sulfonyl)piperidine-4-carboxamide
CAS: 923417-09-8
CID: 16831624
Formula: C21H22FN3O3S2
MW: 447.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.6
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass447.10866208
Monoisotopic Mass447.10866208
Topological Polar Surface Area116 Ų
Heavy Atom Count30
Formal Charge0
Complexity715
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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