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

C21H26F2N2O5S — CID 100677761

IUPAC(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide
SMILESCC[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H26F2N2O5S/c1-6-18(14-7-10-19(29-3)20(11-14)30-4)24-21(26)13(2)25(31(5,27)28)15-8-9-16(22)17(23)12-15/h7-13,18H,6H2,1-5H3,(H,24,26)/t13-,18+/m1/s1
InChIKeyZMGHWRIBQYRWGD-ACJLOTCBSA-N
MW456.51 g/mol
LogP3.40
Rot. Bonds9

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

(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide (PubChem CID 100677761) has the molecular formula C21H26F2N2O5S and a molecular weight of 456.51 g/mol. Its IUPAC name is (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide
PubChem CID100677761
Molecular FormulaC21H26F2N2O5S
Molecular Weight456.51 g/mol
Exact Mass456.15
IUPAC Name(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide
SMILESCC[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H26F2N2O5S/c1-6-18(14-7-10-19(29-3)20(11-14)30-4)24-21(26)13(2)25(31(5,27)28)15-8-9-16(22)17(23)12-15/h7-13,18H,6H2,1-5H3,(H,24,26)/t13-,18+/m1/s1
InChIKeyZMGHWRIBQYRWGD-ACJLOTCBSA-N
XLogP3.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 100699476
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 100540592
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125054709
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133163771
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
CID 99132743
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057710
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125057264
N-[1-(3,4-dimethylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132665796
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125057326
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 99132773
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 43875538
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,4-dimethylpentan-3-yl)propanamide
CID 53285610

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide?
The IUPAC name of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide (CID 100677761) is (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide is CC[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide?
The InChIKey is ZMGHWRIBQYRWGD-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H26F2N2O5S/c1-6-18(14-7-10-19(29-3)20(11-14)30-4)24-21(26)13(2)25(31(5,27)28)15-8-9-16(22)17(23)12-15/h7-13,18H,6H2,1-5H3,(H,24,26)/t13-,18+/m1/s1.
What are the key properties of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide?
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide has a molecular weight of 456.51 g/mol, XLogP of 3.40, 9 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-(3,4-dimethoxyphenyl)propyl]propanamide is sourced from PubChem (CID 100677761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).