2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide

C31H32ClN3O9S2 — CID 43881682

IUPAC2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C31H32ClN3O9S2/c1-20-6-13-27(41-2)25(16-20)34-45(37,38)23-10-8-22(9-11-23)33-31(36)19-35(26-17-21(32)7-14-28(26)42-3)46(39,40)24-12-15-29(43-4)30(18-24)44-5/h6-18,34H,19H2,1-5H3,(H,33,36)
InChIKeyHYRWTEQRIBBILE-UHFFFAOYSA-N
MW690.20 g/mol
LogP5.32
Rot. Bonds13

About 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 43881682) has the molecular formula C31H32ClN3O9S2 and a molecular weight of 690.20 g/mol. Its IUPAC name is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID43881682
Molecular FormulaC31H32ClN3O9S2
Molecular Weight690.20 g/mol
Exact Mass689.13
IUPAC Name2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C31H32ClN3O9S2/c1-20-6-13-27(41-2)25(16-20)34-45(37,38)23-10-8-22(9-11-23)33-31(36)19-35(26-17-21(32)7-14-28(26)42-3)46(39,40)24-12-15-29(43-4)30(18-24)44-5/h6-18,34H,19H2,1-5H3,(H,33,36)
InChIKeyHYRWTEQRIBBILE-UHFFFAOYSA-N
XLogP5.32
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.20
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880979
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 46763102
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880202
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-iodophenyl)acetamide
CID 43891744
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880229
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882064
2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43881526
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43880647
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43881187
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891741
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880562
N-(5-chloro-2-methoxyphenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344513

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide (CID 43881682) is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide is COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is HYRWTEQRIBBILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O9S2/c1-20-6-13-27(41-2)25(16-20)34-45(37,38)23-10-8-22(9-11-23)33-31(36)19-35(26-17-21(32)7-14-28(26)42-3)46(39,40)24-12-15-29(43-4)30(18-24)44-5/h6-18,34H,19H2,1-5H3,(H,33,36).
What are the key properties of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide?
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 690.20 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 43881682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).