4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

C24H19F3N4O4S — CID 164614607

IUPAC4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESNS(=O)(=O)c1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19F3N4O4S/c25-24(26,27)18-5-1-15(2-6-18)22-17(13-29-19-7-11-21(12-8-19)36(28,34)35)14-31(30-22)20-9-3-16(4-10-20)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H2,28,34,35)
InChIKeyKGBZFPIVRLAPMP-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.52
Rot. Bonds7

About 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 164614607) has the molecular formula C24H19F3N4O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
PubChem CID164614607
Molecular FormulaC24H19F3N4O4S
Molecular Weight516.50 g/mol
Exact Mass516.11
IUPAC Name4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESNS(=O)(=O)c1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19F3N4O4S/c25-24(26,27)18-5-1-15(2-6-18)22-17(13-29-19-7-11-21(12-8-19)36(28,34)35)14-31(30-22)20-9-3-16(4-10-20)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H2,28,34,35)
InChIKeyKGBZFPIVRLAPMP-UHFFFAOYSA-N
XLogP4.52
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (CID 164614607) is 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is NS(=O)(=O)c1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is KGBZFPIVRLAPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4S/c25-24(26,27)18-5-1-15(2-6-18)22-17(13-29-19-7-11-21(12-8-19)36(28,34)35)14-31(30-22)20-9-3-16(4-10-20)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H2,28,34,35).
What are the key properties of 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 516.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-sulfamoylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 164614607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).