2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid

C17H15F3N2O5S — CID 1265964

IUPAC2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O5S/c1-28(26,27)22(12-6-4-5-11(9-12)17(18,19)20)10-15(23)21-14-8-3-2-7-13(14)16(24)25/h2-9H,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyVYARKLLAQHGQGE-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.81
Rot. Bonds6

About 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid

2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid (PubChem CID 1265964) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid
PubChem CID1265964
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Name2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O5S/c1-28(26,27)22(12-6-4-5-11(9-12)17(18,19)20)10-15(23)21-14-8-3-2-7-13(14)16(24)25/h2-9H,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyVYARKLLAQHGQGE-UHFFFAOYSA-N
XLogP2.81
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1336235
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-naphthalen-1-ylacetamide
CID 30168878
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1316081
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126128608
N-(2-methylpropyl)-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 1316764
N-(2,3-dimethylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1317874
2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide
CID 53286910
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1210649
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126149658
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30169726
N-(2-methoxy-5-methylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1019072
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2273018

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid (CID 1265964) is 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid is CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid?
The InChIKey is VYARKLLAQHGQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c1-28(26,27)22(12-6-4-5-11(9-12)17(18,19)20)10-15(23)21-14-8-3-2-7-13(14)16(24)25/h2-9H,10H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid?
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid has a molecular weight of 416.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid is sourced from PubChem (CID 1265964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).