N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide

C21H23F3N2O4S — CID 24979692

IUPACN-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-3-26(14-19(27)25-18-7-5-4-6-17(18)21(22,23)24)20(28)12-13-31(29,30)16-10-8-15(2)9-11-16/h4-11H,3,12-14H2,1-2H3,(H,25,27)
InChIKeyVBXJQIQCPNGWTN-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.66
Rot. Bonds8

About N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide

N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide (PubChem CID 24979692) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide.

Molecular Properties

Compound NameN-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
PubChem CID24979692
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC NameN-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-3-26(14-19(27)25-18-7-5-4-6-17(18)21(22,23)24)20(28)12-13-31(29,30)16-10-8-15(2)9-11-16/h4-11H,3,12-14H2,1-2H3,(H,25,27)
InChIKeyVBXJQIQCPNGWTN-UHFFFAOYSA-N
XLogP3.66
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 2112121
2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4789030
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4852464
N-(3-fluorophenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-methylamino]acetamide
CID 9439216
1-(2,3-Dihydroindol-1-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 759092
6-methyl-N-[4-(methylsulfonyl)benzyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide
CID 11619625
2-(4-ethylsulfonylphenyl)-N-[4-[[(2-fluorophenyl)methyl-propylamino]methyl]phenyl]acetamide
CID 141738554
N-[4-[[(4,4-difluorocyclohexyl)methyl-propylamino]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 141738581
N-Cyclopentyl-2-{phenyl-[2-(p-tolylcarbamoyl-methanesulfinyl)-acetyl]-amino}-propionamide
CID 651582
N-Ethyl-2-[(4-methylsulfanyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 653351
2-{(2-ethylphenyl)[(4-methylphenyl)sulfonyl]amino}-N-benzylacetamide
CID 1000070
1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide
CID 1076450

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The IUPAC name of N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide (CID 24979692) is N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide.
What is the SMILES notation for N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The canonical SMILES for N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide is CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The InChIKey is VBXJQIQCPNGWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-3-26(14-19(27)25-18-7-5-4-6-17(18)21(22,23)24)20(28)12-13-31(29,30)16-10-8-15(2)9-11-16/h4-11H,3,12-14H2,1-2H3,(H,25,27).
What are the key properties of N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide has a molecular weight of 456.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methylphenyl)sulfonyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide is sourced from PubChem (CID 24979692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).