N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide

C23H29ClN2O4S — CID 126395875

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCCCCC2)cc1Cl
InChIInChI=1S/C23H29ClN2O4S/c1-30-22-12-11-20(17-21(22)24)31(28,29)26(16-13-19-9-5-4-6-10-19)18-23(27)25-14-7-2-3-8-15-25/h4-6,9-12,17H,2-3,7-8,13-16,18H2,1H3
InChIKeyNCTLNQUJTPCFPB-UHFFFAOYSA-N
MW465.02 g/mol
LogP3.98
Rot. Bonds8

About N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 126395875) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
PubChem CID126395875
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCCCCC2)cc1Cl
InChIInChI=1S/C23H29ClN2O4S/c1-30-22-12-11-20(17-21(22)24)31(28,29)26(16-13-19-9-5-4-6-10-19)18-23(27)25-14-7-2-3-8-15-25/h4-6,9-12,17H,2-3,7-8,13-16,18H2,1H3
InChIKeyNCTLNQUJTPCFPB-UHFFFAOYSA-N
XLogP3.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126394267
3-chloro-N-ethyl-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 92645686
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 1208474
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126071568
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 124537996
N-(3-chloro-4-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1108098
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,6-difluorophenyl)acetamide
CID 126397140
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(4-iodophenyl)acetamide
CID 126393774
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 126394157
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 126395903
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 3295282
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 43872467

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide (CID 126395875) is N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCCCCC2)cc1Cl.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is NCTLNQUJTPCFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-30-22-12-11-20(17-21(22)24)31(28,29)26(16-13-19-9-5-4-6-10-19)18-23(27)25-14-7-2-3-8-15-25/h4-6,9-12,17H,2-3,7-8,13-16,18H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 465.02 g/mol, XLogP of 3.98, 8 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]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 126395875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).