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

C20H24F2N2O5S2 — CID 100540592

IUPAC(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
SMILESCC[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H24F2N2O5S2/c1-5-19(14-6-9-16(10-7-14)30(3,26)27)23-20(25)13(2)24(31(4,28)29)15-8-11-17(21)18(22)12-15/h6-13,19H,5H2,1-4H3,(H,23,25)/t13-,19+/m1/s1
InChIKeyRXUWTKJWWIHFLB-YJYMSZOUSA-N
MW474.55 g/mol
LogP2.79
Rot. Bonds8

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

(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide (PubChem CID 100540592) has the molecular formula C20H24F2N2O5S2 and a molecular weight of 474.55 g/mol. Its IUPAC name is (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
PubChem CID100540592
Molecular FormulaC20H24F2N2O5S2
Molecular Weight474.55 g/mol
Exact Mass474.11
IUPAC Name(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
SMILESCC[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H24F2N2O5S2/c1-5-19(14-6-9-16(10-7-14)30(3,26)27)23-20(25)13(2)24(31(4,28)29)15-8-11-17(21)18(22)12-15/h6-13,19H,5H2,1-4H3,(H,23,25)/t13-,19+/m1/s1
InChIKeyRXUWTKJWWIHFLB-YJYMSZOUSA-N
XLogP2.79
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125080118
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100677761
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
CID 99132743
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 92646732
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 38014010
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,4-dimethylpentan-3-yl)propanamide
CID 53285610
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 99132773
2-methyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
CID 133265262
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]propanamide
CID 99956482
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 99131979
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086242
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 92675295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide?
The IUPAC name of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide (CID 100540592) is (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide is CC[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide?
The InChIKey is RXUWTKJWWIHFLB-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H24F2N2O5S2/c1-5-19(14-6-9-16(10-7-14)30(3,26)27)23-20(25)13(2)24(31(4,28)29)15-8-11-17(21)18(22)12-15/h6-13,19H,5H2,1-4H3,(H,23,25)/t13-,19+/m1/s1.
What are the key properties of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide?
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide has a molecular weight of 474.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide is sourced from PubChem (CID 100540592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).