2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid

C15H14F3N3O4S — CID 68517060

IUPAC2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
SMILESNS(=O)(=O)C1CCc2c(c(C(F)(F)F)nn2-c2ccccc2C(=O)O)C1
InChIInChI=1S/C15H14F3N3O4S/c16-15(17,18)13-10-7-8(26(19,24)25)5-6-12(10)21(20-13)11-4-2-1-3-9(11)14(22)23/h1-4,8H,5-7H2,(H,22,23)(H2,19,24,25)
InChIKeyYDGNDKNTAAHJLF-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.74
Rot. Bonds3

About 2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid

2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid (PubChem CID 68517060) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
PubChem CID68517060
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Name2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
SMILESNS(=O)(=O)C1CCc2c(c(C(F)(F)F)nn2-c2ccccc2C(=O)O)C1
InChIInChI=1S/C15H14F3N3O4S/c16-15(17,18)13-10-7-8(26(19,24)25)5-6-12(10)21(20-13)11-4-2-1-3-9(11)14(22)23/h1-4,8H,5-7H2,(H,22,23)(H2,19,24,25)
InChIKeyYDGNDKNTAAHJLF-UHFFFAOYSA-N
XLogP1.74
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid (CID 68517060) is 2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid is NS(=O)(=O)C1CCc2c(c(C(F)(F)F)nn2-c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The InChIKey is YDGNDKNTAAHJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c16-15(17,18)13-10-7-8(26(19,24)25)5-6-12(10)21(20-13)11-4-2-1-3-9(11)14(22)23/h1-4,8H,5-7H2,(H,22,23)(H2,19,24,25).
What are the key properties of 2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid has a molecular weight of 389.36 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid is sourced from PubChem (CID 68517060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).