(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide

C23H32N2O3S — CID 92686034

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@@H](C)c1ccc(C)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H32N2O3S/c1-8-22(23(26)24-19(6)21-12-9-15(2)13-18(21)5)25(29(7,27)28)20-11-10-16(3)17(4)14-20/h9-14,19,22H,8H2,1-7H3,(H,24,26)/t19-,22-/m0/s1
InChIKeyNHNCFGBWFPCHQZ-UGKGYDQZSA-N
MW416.59 g/mol
LogP4.34
Rot. Bonds7

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide (PubChem CID 92686034) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
PubChem CID92686034
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@@H](C)c1ccc(C)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H32N2O3S/c1-8-22(23(26)24-19(6)21-12-9-15(2)13-18(21)5)25(29(7,27)28)20-11-10-16(3)17(4)14-20/h9-14,19,22H,8H2,1-7H3,(H,24,26)/t19-,22-/m0/s1
InChIKeyNHNCFGBWFPCHQZ-UGKGYDQZSA-N
XLogP4.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 93160057
(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 99131220
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99131266
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220281
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132835
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130993
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130991
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 43886469
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125081985
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide (CID 92686034) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide is CC[C@@H](C(=O)N[C@@H](C)c1ccc(C)cc1C)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide?
The InChIKey is NHNCFGBWFPCHQZ-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-8-22(23(26)24-19(6)21-12-9-15(2)13-18(21)5)25(29(7,27)28)20-11-10-16(3)17(4)14-20/h9-14,19,22H,8H2,1-7H3,(H,24,26)/t19-,22-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide has a molecular weight of 416.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide is sourced from PubChem (CID 92686034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).