3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide

C21H25ClN2O3S — CID 26200446

IUPAC3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(Cl)c1
InChIInChI=1S/C21H25ClN2O3S/c1-15-12-16(2)20(19(22)13-15)23-21(25)17-8-7-9-18(14-17)28(26,27)24-10-5-3-4-6-11-24/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,23,25)
InChIKeyALLHFMQHBKZIMO-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.77
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide (PubChem CID 26200446) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide
PubChem CID26200446
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(Cl)c1
InChIInChI=1S/C21H25ClN2O3S/c1-15-12-16(2)20(19(22)13-15)23-21(25)17-8-7-9-18(14-17)28(26,27)24-10-5-3-4-6-11-24/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,23,25)
InChIKeyALLHFMQHBKZIMO-UHFFFAOYSA-N
XLogP4.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4004468
N-(2-chloro-4,6-dimethylphenyl)-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 26200344
4-chloro-N-(2-chloro-4,6-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3972572
3-pyrrolidin-1-ylsulfonyl-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 78838796
N-(2,6-diethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26880556
N-(3-chloro-2-hydroxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 118695530
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085984
3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 3351049
3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085937
N-(2-chloro-4,6-dimethylphenyl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42908081
3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9119993
N-(2-fluoro-4-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26522940

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide (CID 26200446) is 3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide is Cc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(Cl)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide?
The InChIKey is ALLHFMQHBKZIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-15-12-16(2)20(19(22)13-15)23-21(25)17-8-7-9-18(14-17)28(26,27)24-10-5-3-4-6-11-24/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,23,25).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide has a molecular weight of 420.96 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(2-chloro-4,6-dimethylphenyl)benzamide is sourced from PubChem (CID 26200446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).