4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide

C21H26N2O3S — CID 2600312

IUPAC4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C
InChIInChI=1S/C21H26N2O3S/c1-16-7-10-19(15-17(16)2)22-21(24)18-8-11-20(12-9-18)27(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeyJTWCGSAVUHQFJD-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.12
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide (PubChem CID 2600312) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
PubChem CID2600312
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C
InChIInChI=1S/C21H26N2O3S/c1-16-7-10-19(15-17(16)2)22-21(24)18-8-11-20(12-9-18)27(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeyJTWCGSAVUHQFJD-UHFFFAOYSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 28867146
4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
CID 31909404
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-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141
4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
2,4,5-trimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 100709394
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028
N-naphthalen-2-yl-4-piperidin-1-ylsulfonylbenzamide
CID 4081261
4-(methanesulfonamido)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2978605

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide (CID 2600312) is 4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide?
The InChIKey is JTWCGSAVUHQFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-7-10-19(15-17(16)2)22-21(24)18-8-11-20(12-9-18)27(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 386.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 2600312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).