N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide

C23H30N2O6S — CID 985158

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H30N2O6S/c1-29-19-10-8-18(9-11-19)25(17-23(26)24-14-6-4-5-7-15-24)32(27,28)20-12-13-21(30-2)22(16-20)31-3/h8-13,16H,4-7,14-15,17H2,1-3H3
InChIKeyDFNDMIKZHJYYAR-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.31
Rot. Bonds8

About N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 985158) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID985158
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H30N2O6S/c1-29-19-10-8-18(9-11-19)25(17-23(26)24-14-6-4-5-7-15-24)32(27,28)20-12-13-21(30-2)22(16-20)31-3/h8-13,16H,4-7,14-15,17H2,1-3H3
InChIKeyDFNDMIKZHJYYAR-UHFFFAOYSA-N
XLogP3.31
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide (CID 985158) is N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is DFNDMIKZHJYYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-29-19-10-8-18(9-11-19)25(17-23(26)24-14-6-4-5-7-15-24)32(27,28)20-12-13-21(30-2)22(16-20)31-3/h8-13,16H,4-7,14-15,17H2,1-3H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 462.57 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 985158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).