(3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate

C20H14FN3O4S — CID 22567287

IUPAC(3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate
SMILESO=C(Nc1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12)c1ccccc1
InChIInChI=1S/C20H14FN3O4S/c21-14-7-4-8-16(11-14)29(26,27)28-15-9-10-18-17(12-15)19(24-23-18)22-20(25)13-5-2-1-3-6-13/h1-12H,(H2,22,23,24,25)
InChIKeyFGYCOGBDHUFJQE-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.72
Rot. Bonds5

About (3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate

(3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate (PubChem CID 22567287) has the molecular formula C20H14FN3O4S and a molecular weight of 411.41 g/mol. Its IUPAC name is (3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name(3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate
PubChem CID22567287
Molecular FormulaC20H14FN3O4S
Molecular Weight411.41 g/mol
Exact Mass411.07
IUPAC Name(3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate
SMILESO=C(Nc1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12)c1ccccc1
InChIInChI=1S/C20H14FN3O4S/c21-14-7-4-8-16(11-14)29(26,27)28-15-9-10-18-17(12-15)19(24-23-18)22-20(25)13-5-2-1-3-6-13/h1-12H,(H2,22,23,24,25)
InChIKeyFGYCOGBDHUFJQE-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-benzamido-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-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate?
The IUPAC name of (3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate (CID 22567287) is (3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate.
What is the SMILES notation for (3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate?
The canonical SMILES for (3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate is O=C(Nc1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12)c1ccccc1.
What is the InChIKey of (3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate?
The InChIKey is FGYCOGBDHUFJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4S/c21-14-7-4-8-16(11-14)29(26,27)28-15-9-10-18-17(12-15)19(24-23-18)22-20(25)13-5-2-1-3-6-13/h1-12H,(H2,22,23,24,25).
What are the key properties of (3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate?
(3-benzamido-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-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate is sourced from PubChem (CID 22567287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).