4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid

C21H17FN2O5S — CID 19423374

IUPAC4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid
SMILESCc1cccnc1NS(=O)(=O)c1ccc(/C=C/c2cc(C(=O)O)c(O)cc2F)cc1
InChIInChI=1S/C21H17FN2O5S/c1-13-3-2-10-23-20(13)24-30(28,29)16-8-5-14(6-9-16)4-7-15-11-17(21(26)27)19(25)12-18(15)22/h2-12,25H,1H3,(H,23,24)(H,26,27)/b7-4+
InChIKeyCQLCSGDYAXWAMG-QPJJXVBHSA-N
MW428.44 g/mol
LogP3.90
Rot. Bonds6

About 4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid

4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid (PubChem CID 19423374) has the molecular formula C21H17FN2O5S and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid
PubChem CID19423374
Molecular FormulaC21H17FN2O5S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid
SMILESCc1cccnc1NS(=O)(=O)c1ccc(/C=C/c2cc(C(=O)O)c(O)cc2F)cc1
InChIInChI=1S/C21H17FN2O5S/c1-13-3-2-10-23-20(13)24-30(28,29)16-8-5-14(6-9-16)4-7-15-11-17(21(26)27)19(25)12-18(15)22/h2-12,25H,1H3,(H,23,24)(H,26,27)/b7-4+
InChIKeyCQLCSGDYAXWAMG-QPJJXVBHSA-N
XLogP3.90
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]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-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid (CID 19423374) is 4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid is Cc1cccnc1NS(=O)(=O)c1ccc(/C=C/c2cc(C(=O)O)c(O)cc2F)cc1.
What is the InChIKey of 4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid?
The InChIKey is CQLCSGDYAXWAMG-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H17FN2O5S/c1-13-3-2-10-23-20(13)24-30(28,29)16-8-5-14(6-9-16)4-7-15-11-17(21(26)27)19(25)12-18(15)22/h2-12,25H,1H3,(H,23,24)(H,26,27)/b7-4+.
What are the key properties of 4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid?
4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-hydroxy-5-[(E)-2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 19423374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).