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

C21H26N2O4S — CID 1148691

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O4S/c1-27-19-13-11-18(12-14-19)23(28(25,26)20-9-5-4-6-10-20)17-21(24)22-15-7-2-3-8-16-22/h4-6,9-14H,2-3,7-8,15-17H2,1H3
InChIKeyAXSMCXMKRWFMTB-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.29
Rot. Bonds6

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

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 1148691) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID1148691
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O4S/c1-27-19-13-11-18(12-14-19)23(28(25,26)20-9-5-4-6-10-20)17-21(24)22-15-7-2-3-8-16-22/h4-6,9-14H,2-3,7-8,15-17H2,1H3
InChIKeyAXSMCXMKRWFMTB-UHFFFAOYSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 1138674
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide
CID 2230154
N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(4-phenoxyphenyl)benzenesulfonamide
CID 1262526
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
4-fluoro-N-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296664
N-(4-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)ethanesulfonamide
CID 778408
N-(3-chloro-4-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1108098
N-(3-chlorophenyl)-4-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1318370
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 24606611
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(4-phenoxyphenyl)benzenesulfonamide
CID 2975245
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-cyclohexyl-N-methylacetamide
CID 42979745
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43892474

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 1148691) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is AXSMCXMKRWFMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-27-19-13-11-18(12-14-19)23(28(25,26)20-9-5-4-6-10-20)17-21(24)22-15-7-2-3-8-16-22/h4-6,9-14H,2-3,7-8,15-17H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 1148691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).