3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide

C21H22ClN3O3S — CID 26375346

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide
SMILESN#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H22ClN3O3S/c22-19-10-7-17(21(26)24-18-8-5-16(6-9-18)11-12-23)15-20(19)29(27,28)25-13-3-1-2-4-14-25/h5-10,15H,1-4,11,13-14H2,(H,24,26)
InChIKeyXSGTZNTYOQIMCH-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.22
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide (PubChem CID 26375346) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide
PubChem CID26375346
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide
SMILESN#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H22ClN3O3S/c22-19-10-7-17(21(26)24-18-8-5-16(6-9-18)11-12-23)15-20(19)29(27,28)25-13-3-1-2-4-14-25/h5-10,15H,1-4,11,13-14H2,(H,24,26)
InChIKeyXSGTZNTYOQIMCH-UHFFFAOYSA-N
XLogP4.22
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679596
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
4-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55339394
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-3-cyanobenzamide
CID 9328320
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55379495
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
4-chloro-N-(3,4-diethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 42090593
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 30857697
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide (CID 26375346) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide is N#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide?
The InChIKey is XSGTZNTYOQIMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-19-10-7-17(21(26)24-18-8-5-16(6-9-18)11-12-23)15-20(19)29(27,28)25-13-3-1-2-4-14-25/h5-10,15H,1-4,11,13-14H2,(H,24,26).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide has a molecular weight of 431.95 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide is sourced from PubChem (CID 26375346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).