2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid

C12H12F3NO6S — CID 166431440

IUPAC2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H12F3NO6S/c1-6(10(17)18)16(2)23(21,22)9-5-7(12(13,14)15)3-4-8(9)11(19)20/h3-6H,1-2H3,(H,17,18)(H,19,20)
InChIKeyCLUISDFKAXVIED-UHFFFAOYSA-N
MW355.29 g/mol
LogP1.50
Rot. Bonds5

About 2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid

2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 166431440) has the molecular formula C12H12F3NO6S and a molecular weight of 355.29 g/mol. Its IUPAC name is 2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid
PubChem CID166431440
Molecular FormulaC12H12F3NO6S
Molecular Weight355.29 g/mol
Exact Mass355.03
IUPAC Name2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H12F3NO6S/c1-6(10(17)18)16(2)23(21,22)9-5-7(12(13,14)15)3-4-8(9)11(19)20/h3-6H,1-2H3,(H,17,18)(H,19,20)
InChIKeyCLUISDFKAXVIED-UHFFFAOYSA-N
XLogP1.50
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid
CID 91042691
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid
CID 55096582
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122036887
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514147
2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
CID 107326361
2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
CID 135241801
(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122069110
4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 102919575

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid (CID 166431440) is 2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid is CC(C(=O)O)N(C)S(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is CLUISDFKAXVIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO6S/c1-6(10(17)18)16(2)23(21,22)9-5-7(12(13,14)15)3-4-8(9)11(19)20/h3-6H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid?
2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 355.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 166431440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).