2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

C26H29ClN2O3S — CID 92673496

IUPAC2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H29ClN2O3S/c1-19(2)17-25(21-7-5-4-6-8-21)28-26(30)18-29(23-13-9-20(3)10-14-23)33(31,32)24-15-11-22(27)12-16-24/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)/t25-/m0/s1
InChIKeyHMTYDNBMLRCONI-VWLOTQADSA-N
MW485.05 g/mol
LogP5.75
Rot. Bonds9

About 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 92673496) has the molecular formula C26H29ClN2O3S and a molecular weight of 485.05 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
PubChem CID92673496
Molecular FormulaC26H29ClN2O3S
Molecular Weight485.05 g/mol
Exact Mass484.16
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H29ClN2O3S/c1-19(2)17-25(21-7-5-4-6-8-21)28-26(30)18-29(23-13-9-20(3)10-14-23)33(31,32)24-15-11-22(27)12-16-24/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)/t25-/m0/s1
InChIKeyHMTYDNBMLRCONI-VWLOTQADSA-N
XLogP5.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.05
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305941
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 92678401
N-(3-methyl-1-phenylbutyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902239
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902492
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92675322
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43875315
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2271201
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3458879
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 30398115
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 99953318
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306138
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306397

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 92673496) is 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is Cc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is HMTYDNBMLRCONI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29ClN2O3S/c1-19(2)17-25(21-7-5-4-6-8-21)28-26(30)18-29(23-13-9-20(3)10-14-23)33(31,32)24-15-11-22(27)12-16-24/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)/t25-/m0/s1.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 485.05 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 92673496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).