2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

C20H25ClN2O3S — CID 132663369

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(C)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O3S/c1-5-19(20(24)22-13-16-9-6-14(2)7-10-16)23(27(4,25)26)17-11-8-15(3)18(21)12-17/h6-12,19H,5,13H2,1-4H3,(H,22,24)
InChIKeyJZIBYZPWOSLRBC-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.82
Rot. Bonds7

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 132663369) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
PubChem CID132663369
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(C)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O3S/c1-5-19(20(24)22-13-16-9-6-14(2)7-10-16)23(27(4,25)26)17-11-8-15(3)18(21)12-17/h6-12,19H,5,13H2,1-4H3,(H,22,24)
InChIKeyJZIBYZPWOSLRBC-UHFFFAOYSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide
CID 132667077
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 132664793
2-(4-methyl-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 43909120
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132668652
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133166298
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide
CID 132664767
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284119
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 28637029
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132659636
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
CID 132671099
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
CID 132667096
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 132663369) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is CCC(C(=O)NCc1ccc(C)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is JZIBYZPWOSLRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-5-19(20(24)22-13-16-9-6-14(2)7-10-16)23(27(4,25)26)17-11-8-15(3)18(21)12-17/h6-12,19H,5,13H2,1-4H3,(H,22,24).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 408.95 g/mol, XLogP of 3.82, 7 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-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132663369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).