3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide

C20H24N2O4S — CID 2329577

IUPAC3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H24N2O4S/c1-26-19-12-5-4-11-18(19)21-27(24,25)17-10-8-9-16(15-17)20(23)22-13-6-2-3-7-14-22/h4-5,8-12,15,21H,2-3,6-7,13-14H2,1H3
InChIKeyLRJZCJHGYKWBIK-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.51
Rot. Bonds5

About 3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide

3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 2329577) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID2329577
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H24N2O4S/c1-26-19-12-5-4-11-18(19)21-27(24,25)17-10-8-9-16(15-17)20(23)22-13-6-2-3-7-14-22/h4-5,8-12,15,21H,2-3,6-7,13-14H2,1H3
InChIKeyLRJZCJHGYKWBIK-UHFFFAOYSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide (CID 2329577) is 3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is LRJZCJHGYKWBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-19-12-5-4-11-18(19)21-27(24,25)17-10-8-9-16(15-17)20(23)22-13-6-2-3-7-14-22/h4-5,8-12,15,21H,2-3,6-7,13-14H2,1H3.
What are the key properties of 3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide?
3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 2329577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).