2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C28H33ClN2O4S — CID 30307287

IUPAC2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H33ClN2O4S/c1-19(2)16-26(22-8-11-24(35-5)12-9-22)30-28(32)18-31(27-15-10-23(29)17-21(27)4)36(33,34)25-13-6-20(3)7-14-25/h6-15,17,19,26H,16,18H2,1-5H3,(H,30,32)/t26-/m1/s1
InChIKeyVSFRXJBLARKGEU-AREMUKBSSA-N
MW529.10 g/mol
LogP6.06
Rot. Bonds10

About 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 30307287) has the molecular formula C28H33ClN2O4S and a molecular weight of 529.10 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID30307287
Molecular FormulaC28H33ClN2O4S
Molecular Weight529.10 g/mol
Exact Mass528.18
IUPAC Name2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H33ClN2O4S/c1-19(2)16-26(22-8-11-24(35-5)12-9-22)30-28(32)18-31(27-15-10-23(29)17-21(27)4)36(33,34)25-13-6-20(3)7-14-25/h6-15,17,19,26H,16,18H2,1-5H3,(H,30,32)/t26-/m1/s1
InChIKeyVSFRXJBLARKGEU-AREMUKBSSA-N
XLogP6.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.10
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30307273
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 30398115
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 28636198
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305010
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 30212074
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 132633927
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 99956073
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28632010
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28632009
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 30306805
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92674265
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 30175779

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 30307287) is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is VSFRXJBLARKGEU-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33ClN2O4S/c1-19(2)16-26(22-8-11-24(35-5)12-9-22)30-28(32)18-31(27-15-10-23(29)17-21(27)4)36(33,34)25-13-6-20(3)7-14-25/h6-15,17,19,26H,16,18H2,1-5H3,(H,30,32)/t26-/m1/s1.
What are the key properties of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 529.10 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is sourced from PubChem (CID 30307287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).