3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide

C16H13F3N2O4S — CID 27812742

IUPAC3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C16H13F3N2O4S/c1-26(24,25)10-4-2-3-9(7-10)16(23)20-8-13(22)21-12-6-5-11(17)14(18)15(12)19/h2-7H,8H2,1H3,(H,20,23)(H,21,22)
InChIKeyVGDJIYLEWAIFEJ-UHFFFAOYSA-N
MW386.35 g/mol
LogP1.88
Rot. Bonds5

About 3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide

3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide (PubChem CID 27812742) has the molecular formula C16H13F3N2O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
PubChem CID27812742
Molecular FormulaC16H13F3N2O4S
Molecular Weight386.35 g/mol
Exact Mass386.05
IUPAC Name3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C16H13F3N2O4S/c1-26(24,25)10-4-2-3-9(7-10)16(23)20-8-13(22)21-12-6-5-11(17)14(18)15(12)19/h2-7H,8H2,1H3,(H,20,23)(H,21,22)
InChIKeyVGDJIYLEWAIFEJ-UHFFFAOYSA-N
XLogP1.88
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2113466
3-morpholin-4-ylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 43009760
3-(2-methylpiperidin-1-yl)sulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 146122746
3,4,5-trimethoxy-N-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]benzamide
CID 26676496
N-[2-(2,3-difluoroanilino)-2-oxoethyl]benzamide
CID 155977265
N-(5-chloro-2-fluorophenyl)-3-methylsulfonylbenzamide
CID 51149042
N-(2,4-difluoro-3-methylphenyl)-3-sulfamoylbenzamide
CID 153066549
3-[methoxy(methyl)sulfamoyl]-N-(2,3,4-trifluorophenyl)benzamide
CID 18197948
N-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]furan-3-carboxamide
CID 55648350
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-methylbenzamide
CID 9165041
2-fluoro-N-[2-(3-methylsulfonylanilino)-2-oxoethyl]benzamide
CID 9071274
3-(prop-2-enylsulfamoyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 109062412

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
The IUPAC name of 3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide (CID 27812742) is 3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide.
What is the SMILES notation for 3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
The canonical SMILES for 3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide is CS(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1.
What is the InChIKey of 3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
The InChIKey is VGDJIYLEWAIFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4S/c1-26(24,25)10-4-2-3-9(7-10)16(23)20-8-13(22)21-12-6-5-11(17)14(18)15(12)19/h2-7H,8H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide has a molecular weight of 386.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide is sourced from PubChem (CID 27812742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).