(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide

C21H27FN2O3S — CID 99132835

IUPAC(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc(C)cc1C)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C21H27FN2O3S/c1-6-19(24(28(5,26)27)20-10-8-7-9-18(20)22)21(25)23-16(4)17-12-11-14(2)13-15(17)3/h7-13,16,19H,6H2,1-5H3,(H,23,25)/t16-,19+/m1/s1
InChIKeyGENWCTXSQSTGKE-APWZRJJASA-N
MW406.52 g/mol
LogP3.86
Rot. Bonds7

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

(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 99132835) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID99132835
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc(C)cc1C)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C21H27FN2O3S/c1-6-19(24(28(5,26)27)20-10-8-7-9-18(20)22)21(25)23-16(4)17-12-11-14(2)13-15(17)3/h7-13,16,19H,6H2,1-5H3,(H,23,25)/t16-,19+/m1/s1
InChIKeyGENWCTXSQSTGKE-APWZRJJASA-N
XLogP3.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131920
(2R)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 93160057
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
CID 92686034
2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53288449
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 99132849
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide
CID 99132848
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220281
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125083737
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132666363
(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
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125082584

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide (CID 99132835) is (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide is CC[C@@H](C(=O)N[C@H](C)c1ccc(C)cc1C)N(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is GENWCTXSQSTGKE-APWZRJJASA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-6-19(24(28(5,26)27)20-10-8-7-9-18(20)22)21(25)23-16(4)17-12-11-14(2)13-15(17)3/h7-13,16,19H,6H2,1-5H3,(H,23,25)/t16-,19+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 406.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 99132835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).