2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C27H31ClN2O4S — CID 92677470

IUPAC2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31ClN2O4S/c1-19(2)17-25(21-13-15-22(34-4)16-14-21)29-27(31)18-30(26-12-8-11-24(28)20(26)3)35(32,33)23-9-6-5-7-10-23/h5-16,19,25H,17-18H2,1-4H3,(H,29,31)/t25-/m0/s1
InChIKeyGQWXUGLABRQDPJ-VWLOTQADSA-N
MW515.08 g/mol
LogP5.76
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 92677470) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID92677470
Molecular FormulaC27H31ClN2O4S
Molecular Weight515.08 g/mol
Exact Mass514.17
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31ClN2O4S/c1-19(2)17-25(21-13-15-22(34-4)16-14-21)29-27(31)18-30(26-12-8-11-24(28)20(26)3)35(32,33)23-9-6-5-7-10-23/h5-16,19,25H,17-18H2,1-4H3,(H,29,31)/t25-/m0/s1
InChIKeyGQWXUGLABRQDPJ-VWLOTQADSA-N
XLogP5.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30207829
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 28636198
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92646148
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43886231
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30397252
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43901953
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92682522
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306397
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 28572798
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7448271
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902097
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 30307287

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 92677470) is 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is GQWXUGLABRQDPJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-19(2)17-25(21-13-15-22(34-4)16-14-21)29-27(31)18-30(26-12-8-11-24(28)20(26)3)35(32,33)23-9-6-5-7-10-23/h5-16,19,25H,17-18H2,1-4H3,(H,29,31)/t25-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 515.08 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is sourced from PubChem (CID 92677470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).