2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C29H35ClN2O7S — CID 132633927

IUPAC2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H35ClN2O7S/c1-19(2)15-24(20-7-10-22(36-3)11-8-20)31-29(33)18-32(25-16-21(30)9-13-26(25)37-4)40(34,35)23-12-14-27(38-5)28(17-23)39-6/h7-14,16-17,19,24H,15,18H2,1-6H3,(H,31,33)
InChIKeyRYKDLQIXVMSMHX-UHFFFAOYSA-N
MW591.13 g/mol
LogP5.47
Rot. Bonds13

About 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 132633927) has the molecular formula C29H35ClN2O7S and a molecular weight of 591.13 g/mol. Its IUPAC name is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID132633927
Molecular FormulaC29H35ClN2O7S
Molecular Weight591.13 g/mol
Exact Mass590.19
IUPAC Name2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H35ClN2O7S/c1-19(2)15-24(20-7-10-22(36-3)11-8-20)31-29(33)18-32(25-16-21(30)9-13-26(25)37-4)40(34,35)23-12-14-27(38-5)28(17-23)39-6/h7-14,16-17,19,24H,15,18H2,1-6H3,(H,31,33)
InChIKeyRYKDLQIXVMSMHX-UHFFFAOYSA-N
XLogP5.47
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 99956073
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 99130643
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43896563
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 99130704
2-(5-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 23519212
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(1-phenylpropyl)acetamide
CID 43885299
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 30307287
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43916179
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94862246
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 92676327
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30397252
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92647187

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 132633927) is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide is COc1ccc(C(CC(C)C)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-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is RYKDLQIXVMSMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O7S/c1-19(2)15-24(20-7-10-22(36-3)11-8-20)31-29(33)18-32(25-16-21(30)9-13-26(25)37-4)40(34,35)23-12-14-27(38-5)28(17-23)39-6/h7-14,16-17,19,24H,15,18H2,1-6H3,(H,31,33).
What are the key properties of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 591.13 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide is sourced from PubChem (CID 132633927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).