N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

C27H30ClN3O6S — CID 3890580

IUPACN-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C27H30ClN3O6S/c1-35-24-11-9-20(28)17-23(24)31(38(33,34)22-10-12-25(36-2)26(18-22)37-3)19-27(32)30-15-13-29(14-16-30)21-7-5-4-6-8-21/h4-12,17-18H,13-16,19H2,1-3H3
InChIKeyYHSXXJKBVHHUSK-UHFFFAOYSA-N
MW560.07 g/mol
LogP3.91
Rot. Bonds9

About N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 3890580) has the molecular formula C27H30ClN3O6S and a molecular weight of 560.07 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID3890580
Molecular FormulaC27H30ClN3O6S
Molecular Weight560.07 g/mol
Exact Mass559.15
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C27H30ClN3O6S/c1-35-24-11-9-20(28)17-23(24)31(38(33,34)22-10-12-25(36-2)26(18-22)37-3)19-27(32)30-15-13-29(14-16-30)21-7-5-4-6-8-21/h4-12,17-18H,13-16,19H2,1-3H3
InChIKeyYHSXXJKBVHHUSK-UHFFFAOYSA-N
XLogP3.91
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.07
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1000941
N-(5-chloro-2-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126120362
N-(5-chloro-2-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 1138015
N-(2-methoxy-5-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 1148586
N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 2231975
N-(3-chloro-4-fluorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 43899667
N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 1003145
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 43900921
N-(2-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 17398452
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1102414
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2915393
4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
CID 30266245

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 3890580) is N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(Cl)ccc2OC)cc1OC.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is YHSXXJKBVHHUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O6S/c1-35-24-11-9-20(28)17-23(24)31(38(33,34)22-10-12-25(36-2)26(18-22)37-3)19-27(32)30-15-13-29(14-16-30)21-7-5-4-6-8-21/h4-12,17-18H,13-16,19H2,1-3H3.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 560.07 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 3890580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).