5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide

C21H26N2O4S — CID 53281671

IUPAC5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide
SMILESCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-7-12-19(28(25,26)23-13-5-3-4-6-14-23)15-20(16)21(24)22-17-8-10-18(27-2)11-9-17/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeyQNHLSBXBQFWMFQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.82
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide

5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide (PubChem CID 53281671) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide
PubChem CID53281671
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide
SMILESCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-7-12-19(28(25,26)23-13-5-3-4-6-14-23)15-20(16)21(24)22-17-8-10-18(27-2)11-9-17/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeyQNHLSBXBQFWMFQ-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-iodophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26638354
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
N-(3,5-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26696294
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
2-methoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882655
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
N-(3,5-difluorophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27906905
2-methyl-N-(4-morpholin-4-ylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 2111262
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43882515
2,4,5-trimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 100709394

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide (CID 53281671) is 5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide is COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide?
The InChIKey is QNHLSBXBQFWMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-7-12-19(28(25,26)23-13-5-3-4-6-14-23)15-20(16)21(24)22-17-8-10-18(27-2)11-9-17/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide?
5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide has a molecular weight of 402.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide is sourced from PubChem (CID 53281671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).