2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide

C27H31ClN2O3S — CID 43875315

IUPAC2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(CC(C)C)c2ccccc2)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C27H31ClN2O3S/c1-19(2)16-26(22-8-6-5-7-9-22)29-27(31)18-30(23-13-12-21(4)25(28)17-23)34(32,33)24-14-10-20(3)11-15-24/h5-15,17,19,26H,16,18H2,1-4H3,(H,29,31)
InChIKeyYWETWJHKTUJBSO-UHFFFAOYSA-N
MW499.08 g/mol
LogP6.06
Rot. Bonds9

About 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide

2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide (PubChem CID 43875315) has the molecular formula C27H31ClN2O3S and a molecular weight of 499.08 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
PubChem CID43875315
Molecular FormulaC27H31ClN2O3S
Molecular Weight499.08 g/mol
Exact Mass498.17
IUPAC Name2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(CC(C)C)c2ccccc2)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C27H31ClN2O3S/c1-19(2)16-26(22-8-6-5-7-9-22)29-27(31)18-30(23-13-12-21(4)25(28)17-23)34(32,33)24-14-10-20(3)11-15-24/h5-15,17,19,26H,16,18H2,1-4H3,(H,29,31)
InChIKeyYWETWJHKTUJBSO-UHFFFAOYSA-N
XLogP6.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 56.06
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
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92673496
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902492
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 92678401
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305612
N-(3-methyl-1-phenylbutyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902239
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306138
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30305246
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306397
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92675322
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94863973

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide (CID 43875315) is 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC(CC(C)C)c2ccccc2)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide?
The InChIKey is YWETWJHKTUJBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3S/c1-19(2)16-26(22-8-6-5-7-9-22)29-27(31)18-30(23-13-12-21(4)25(28)17-23)34(32,33)24-14-10-20(3)11-15-24/h5-15,17,19,26H,16,18H2,1-4H3,(H,29,31).
What are the key properties of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide?
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide has a molecular weight of 499.08 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide is sourced from PubChem (CID 43875315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).