4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide

C20H20ClN3O3S — CID 8923382

IUPAC4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c21-19-13-17(8-5-16(19)14-22)23-20(25)15-6-9-18(10-7-15)28(26,27)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12H2,(H,23,25)
InChIKeyYRZZRJHNZOZNBT-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.03
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide (PubChem CID 8923382) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide
PubChem CID8923382
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c21-19-13-17(8-5-16(19)14-22)23-20(25)15-6-9-18(10-7-15)28(26,27)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12H2,(H,23,25)
InChIKeyYRZZRJHNZOZNBT-UHFFFAOYSA-N
XLogP4.03
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
N-(3-cyanophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2710397
4-(azepan-1-ylsulfonyl)-N-(3-chlorophenyl)benzamide
CID 2665161
2-chloro-N-(4-chloro-3-cyanophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55480384
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
N-naphthalen-2-yl-4-piperidin-1-ylsulfonylbenzamide
CID 4081261
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
4-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 992235
N-naphthalen-2-yl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2315784

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide (CID 8923382) is 4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide is N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide?
The InChIKey is YRZZRJHNZOZNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c21-19-13-17(8-5-16(19)14-22)23-20(25)15-6-9-18(10-7-15)28(26,27)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12H2,(H,23,25).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide has a molecular weight of 417.92 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(3-chloro-4-cyanophenyl)benzamide is sourced from PubChem (CID 8923382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).