4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide

C21H26N2O5S — CID 7772876

IUPAC4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1
InChIInChI=1S/C21H26N2O5S/c1-27-18-13-17(14-19(15-18)28-2)22-21(24)16-7-9-20(10-8-16)29(25,26)23-11-5-3-4-6-12-23/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,22,24)
InChIKeyGUTZIOMMCOXQRN-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.52
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide (PubChem CID 7772876) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide
PubChem CID7772876
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1
InChIInChI=1S/C21H26N2O5S/c1-27-18-13-17(14-19(15-18)28-2)22-21(24)16-7-9-20(10-8-16)29(25,26)23-11-5-3-4-6-12-23/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,22,24)
InChIKeyGUTZIOMMCOXQRN-UHFFFAOYSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385815
N-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141
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-dimethoxyphenyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106093
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 2158980
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dichloro-4-methoxybenzamide
CID 1296808
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3,5-dimethoxybenzamide
CID 27672633
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide (CID 7772876) is 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide is COc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide?
The InChIKey is GUTZIOMMCOXQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-18-13-17(14-19(15-18)28-2)22-21(24)16-7-9-20(10-8-16)29(25,26)23-11-5-3-4-6-12-23/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,22,24).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide has a molecular weight of 418.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide is sourced from PubChem (CID 7772876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).