[3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate

C20H14FN3O4S — CID 22567063

IUPAC[3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate
SMILESO=C(Nc1ccccc1)c1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C20H14FN3O4S/c21-13-5-4-8-16(11-13)29(26,27)28-15-9-10-18-17(12-15)19(24-23-18)20(25)22-14-6-2-1-3-7-14/h1-12H,(H,22,25)(H,23,24)
InChIKeySKZQOYDTUQAUBK-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.72
Rot. Bonds5

About [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate

[3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate (PubChem CID 22567063) has the molecular formula C20H14FN3O4S and a molecular weight of 411.41 g/mol. Its IUPAC name is [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate
PubChem CID22567063
Molecular FormulaC20H14FN3O4S
Molecular Weight411.41 g/mol
Exact Mass411.07
IUPAC Name[3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate
SMILESO=C(Nc1ccccc1)c1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C20H14FN3O4S/c21-13-5-4-8-16(11-13)29(26,27)28-15-9-10-18-17(12-15)19(24-23-18)20(25)22-14-6-2-1-3-7-14/h1-12H,(H,22,25)(H,23,24)
InChIKeySKZQOYDTUQAUBK-UHFFFAOYSA-N
XLogP3.72
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate 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 [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate?
The IUPAC name of [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate (CID 22567063) is [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate.
What is the SMILES notation for [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate?
The canonical SMILES for [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate is O=C(Nc1ccccc1)c1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12.
What is the InChIKey of [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate?
The InChIKey is SKZQOYDTUQAUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4S/c21-13-5-4-8-16(11-13)29(26,27)28-15-9-10-18-17(12-15)19(24-23-18)20(25)22-14-6-2-1-3-7-14/h1-12H,(H,22,25)(H,23,24).
What are the key properties of [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate?
[3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate has a molecular weight of 411.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(phenylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate is sourced from PubChem (CID 22567063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).