(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide

C19H22F2N2O3S — CID 125057692

IUPAC(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
SMILESCc1ccccc1[C@@H](C)NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C19H22F2N2O3S/c1-12-7-5-6-8-16(12)13(2)22-19(24)14(3)23(27(4,25)26)15-9-10-17(20)18(21)11-15/h5-11,13-14H,1-4H3,(H,22,24)/t13-,14+/m1/s1
InChIKeyJSOPMKZNFYATLN-KGLIPLIRSA-N
MW396.46 g/mol
LogP3.31
Rot. Bonds6

About (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide (PubChem CID 125057692) has the molecular formula C19H22F2N2O3S and a molecular weight of 396.46 g/mol. Its IUPAC name is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
PubChem CID125057692
Molecular FormulaC19H22F2N2O3S
Molecular Weight396.46 g/mol
Exact Mass396.13
IUPAC Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
SMILESCc1ccccc1[C@@H](C)NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C19H22F2N2O3S/c1-12-7-5-6-8-16(12)13(2)22-19(24)14(3)23(27(4,25)26)15-9-10-17(20)18(21)11-15/h5-11,13-14H,1-4H3,(H,22,24)/t13-,14+/m1/s1
InChIKeyJSOPMKZNFYATLN-KGLIPLIRSA-N
XLogP3.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 99131820
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,4-dimethylpentan-3-yl)propanamide
CID 53285610
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
CID 99132743
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125080118
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 99131874
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 28636929
(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132793
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 99131983
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-phenoxypropan-2-yl]propanamide
CID 125052446
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 99131961
(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide (CID 125057692) is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide is Cc1ccccc1[C@@H](C)NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide?
The InChIKey is JSOPMKZNFYATLN-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H22F2N2O3S/c1-12-7-5-6-8-16(12)13(2)22-19(24)14(3)23(27(4,25)26)15-9-10-17(20)18(21)11-15/h5-11,13-14H,1-4H3,(H,22,24)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide?
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide has a molecular weight of 396.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 125057692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).