2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid

C13H11F3N2O5S — CID 154194276

IUPAC2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccoc2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O5S/c14-13(15,16)9-4-10(18-5-7-1-2-23-6-7)8(12(19)20)3-11(9)24(17,21)22/h1-4,6,18H,5H2,(H,19,20)(H2,17,21,22)
InChIKeyGBZLCXFOZVGOQM-UHFFFAOYSA-N
MW364.30 g/mol
LogP2.26
Rot. Bonds5

About 2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid

2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid (PubChem CID 154194276) has the molecular formula C13H11F3N2O5S and a molecular weight of 364.30 g/mol. Its IUPAC name is 2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
PubChem CID154194276
Molecular FormulaC13H11F3N2O5S
Molecular Weight364.30 g/mol
Exact Mass364.03
IUPAC Name2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccoc2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O5S/c14-13(15,16)9-4-10(18-5-7-1-2-23-6-7)8(12(19)20)3-11(9)24(17,21)22/h1-4,6,18H,5H2,(H,19,20)(H2,17,21,22)
InChIKeyGBZLCXFOZVGOQM-UHFFFAOYSA-N
XLogP2.26
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid (CID 154194276) is 2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid is NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccoc2)cc1C(F)(F)F.
What is the InChIKey of 2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid?
The InChIKey is GBZLCXFOZVGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5S/c14-13(15,16)9-4-10(18-5-7-1-2-23-6-7)8(12(19)20)3-11(9)24(17,21)22/h1-4,6,18H,5H2,(H,19,20)(H2,17,21,22).
What are the key properties of 2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid?
2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid has a molecular weight of 364.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 154194276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).