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

C20H25FN2O3S — CID 28636929

IUPAC(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C20H25FN2O3S/c1-13-6-11-19(14(2)12-13)15(3)22-20(24)16(4)23(27(5,25)26)18-9-7-17(21)8-10-18/h6-12,15-16H,1-5H3,(H,22,24)/t15-,16+/m1/s1
InChIKeyXGSCNIJQVCZIQZ-CVEARBPZSA-N
MW392.50 g/mol
LogP3.47
Rot. Bonds6

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

(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 28636929) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID28636929
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C20H25FN2O3S/c1-13-6-11-19(14(2)12-13)15(3)22-20(24)16(4)23(27(5,25)26)18-9-7-17(21)8-10-18/h6-12,15-16H,1-5H3,(H,22,24)/t15-,16+/m1/s1
InChIKeyXGSCNIJQVCZIQZ-CVEARBPZSA-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-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 99131820
(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-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012958
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 94012957
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290
(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131920
(2R)-N-(2,4-dimethylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 124561263
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 28575427
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 43886596
(2R)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 93160057

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (CID 28636929) is (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is Cc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is XGSCNIJQVCZIQZ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-13-6-11-19(14(2)12-13)15(3)22-20(24)16(4)23(27(5,25)26)18-9-7-17(21)8-10-18/h6-12,15-16H,1-5H3,(H,22,24)/t15-,16+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-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 (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 28636929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).