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

C20H25FN2O3S — CID 99131920

IUPAC(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccccc2F)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C20H25FN2O3S/c1-13-10-11-17(14(2)12-13)15(3)22-20(24)16(4)23(27(5,25)26)19-9-7-6-8-18(19)21/h6-12,15-16H,1-5H3,(H,22,24)/t15-,16+/m0/s1
InChIKeyLGBVJOXEYCVXRP-JKSUJKDBSA-N
MW392.50 g/mol
LogP3.47
Rot. Bonds6

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

(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 99131920) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID99131920
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccccc2F)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C20H25FN2O3S/c1-13-10-11-17(14(2)12-13)15(3)22-20(24)16(4)23(27(5,25)26)19-9-7-6-8-18(19)21/h6-12,15-16H,1-5H3,(H,22,24)/t15-,16+/m0/s1
InChIKeyLGBVJOXEYCVXRP-JKSUJKDBSA-N
XLogP3.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132835
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 99131820
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 28636929
2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 133217410
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 38016500
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187
(2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99132038
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 92674367
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 132672818
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 99131938
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 125054340
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
CID 125057692

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide (CID 99131920) is (2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide is Cc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccccc2F)S(C)(=O)=O)c(C)c1.
What is the InChIKey of (2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is LGBVJOXEYCVXRP-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-13-10-11-17(14(2)12-13)15(3)22-20(24)16(4)23(27(5,25)26)19-9-7-6-8-18(19)21/h6-12,15-16H,1-5H3,(H,22,24)/t15-,16+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 392.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 99131920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).