3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide

C20H24N2O5S2 — CID 26722877

IUPAC3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H24N2O5S2/c1-28(24,25)18-10-7-9-17(15-18)21-20(23)16-8-6-11-19(14-16)29(26,27)22-12-4-2-3-5-13-22/h6-11,14-15H,2-5,12-13H2,1H3,(H,21,23)
InChIKeyKCAMAABEHNODRF-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.91
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide (PubChem CID 26722877) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
PubChem CID26722877
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H24N2O5S2/c1-28(24,25)18-10-7-9-17(15-18)21-20(23)16-8-6-11-19(14-16)29(26,27)22-12-4-2-3-5-13-22/h6-11,14-15H,2-5,12-13H2,1H3,(H,21,23)
InChIKeyKCAMAABEHNODRF-UHFFFAOYSA-N
XLogP2.91
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
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N-[3-(benzenesulfonamido)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
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3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
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3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 166192033
3-piperidin-1-ylsulfonyl-N-pyridin-3-ylbenzamide
CID 812621
2-chloro-N-methyl-5-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide (CID 26722877) is 3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide is CS(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide?
The InChIKey is KCAMAABEHNODRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-28(24,25)18-10-7-9-17(15-18)21-20(23)16-8-6-11-19(14-16)29(26,27)22-12-4-2-3-5-13-22/h6-11,14-15H,2-5,12-13H2,1H3,(H,21,23).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide has a molecular weight of 436.56 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 26722877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).