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

C20H24F2N2O3S — CID 99131820

IUPAC(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C20H24F2N2O3S/c1-12-6-8-17(13(2)10-12)14(3)23-20(25)15(4)24(28(5,26)27)16-7-9-18(21)19(22)11-16/h6-11,14-15H,1-5H3,(H,23,25)/t14-,15-/m0/s1
InChIKeyMOTXJBNBHUJZGC-GJZGRUSLSA-N
MW410.49 g/mol
LogP3.61
Rot. Bonds6

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

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide (PubChem CID 99131820) has the molecular formula C20H24F2N2O3S and a molecular weight of 410.49 g/mol. Its IUPAC name is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
PubChem CID99131820
Molecular FormulaC20H24F2N2O3S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C20H24F2N2O3S/c1-12-6-8-17(13(2)10-12)14(3)23-20(25)15(4)24(28(5,26)27)16-7-9-18(21)19(22)11-16/h6-11,14-15H,1-5H3,(H,23,25)/t14-,15-/m0/s1
InChIKeyMOTXJBNBHUJZGC-GJZGRUSLSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 28636929
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
CID 125057692
(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
(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
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,4-dimethylpentan-3-yl)propanamide
CID 53285610
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 43886596
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 38016500
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide (CID 99131820) is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide is Cc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The InChIKey is MOTXJBNBHUJZGC-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H24F2N2O3S/c1-12-6-8-17(13(2)10-12)14(3)23-20(25)15(4)24(28(5,26)27)16-7-9-18(21)19(22)11-16/h6-11,14-15H,1-5H3,(H,23,25)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide?
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide has a molecular weight of 410.49 g/mol, XLogP of 3.61, 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-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 99131820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).