(3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate

C20H14FN3O4S — CID 22567286

IUPAC(3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate
SMILESO=C(Nc1n[nH]c2ccc(S(=O)(=O)Oc3cccc(F)c3)cc12)c1ccccc1
InChIInChI=1S/C20H14FN3O4S/c21-14-7-4-8-15(11-14)28-29(26,27)16-9-10-18-17(12-16)19(24-23-18)22-20(25)13-5-2-1-3-6-13/h1-12H,(H2,22,23,24,25)
InChIKeyBZFSAUYTSKBJHM-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.72
Rot. Bonds5

About (3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate

(3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate (PubChem CID 22567286) has the molecular formula C20H14FN3O4S and a molecular weight of 411.41 g/mol. Its IUPAC name is (3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate
PubChem CID22567286
Molecular FormulaC20H14FN3O4S
Molecular Weight411.41 g/mol
Exact Mass411.07
IUPAC Name(3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate
SMILESO=C(Nc1n[nH]c2ccc(S(=O)(=O)Oc3cccc(F)c3)cc12)c1ccccc1
InChIInChI=1S/C20H14FN3O4S/c21-14-7-4-8-15(11-14)28-29(26,27)16-9-10-18-17(12-16)19(24-23-18)22-20(25)13-5-2-1-3-6-13/h1-12H,(H2,22,23,24,25)
InChIKeyBZFSAUYTSKBJHM-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'}

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Related Compounds

N-[5-(3-fluorobenzenesulfonylamino)-1H-indazol-3-yl]benzamide
CID 10431680
N-[5-[(2-fluorophenyl)sulfonylamino]-1H-indazol-3-yl]benzamide
CID 22319684
N-[5-(3,5-difluorobenzenesulfonylamino)-1H-indazol-3-yl)benzamide
CID 22567035
(3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate
CID 22567287
(3-fluorophenyl) 3-(phenylcarbamoyl)-1H-indazole-5-sulfonate
CID 22567304
N-[5-[(3-fluorophenyl)sulfamoyl]-1H-indazol-3-yl]benzamide
CID 22567397
(3-fluorophenyl) 3-(2-anilino-2-oxoethyl)-2H-indazole-5-sulfonate
CID 140038694
N-[5-[(4-fluorophenyl)sulfonylamino]-1H-indazol-3-yl]benzamide
CID 145857946
2-fluoro-4-hydroxy-N-(1H-indazol-3-yl)benzamide
CID 104928333
N-(4-fluoro-1H-indazol-3-yl)-4-hydroxybenzamide
CID 110472305
N-(5-fluoro-1H-indazol-3-yl)-4-hydroxybenzamide
CID 110472306
N-(4-fluoro-1H-indazol-3-yl)-3-hydroxybenzamide
CID 110472378

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate?
The IUPAC name of (3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate (CID 22567286) is (3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate.
What is the SMILES notation for (3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate?
The canonical SMILES for (3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate is O=C(Nc1n[nH]c2ccc(S(=O)(=O)Oc3cccc(F)c3)cc12)c1ccccc1.
What is the InChIKey of (3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate?
The InChIKey is BZFSAUYTSKBJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4S/c21-14-7-4-8-15(11-14)28-29(26,27)16-9-10-18-17(12-16)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-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate?
(3-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate 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-fluorophenyl) 3-benzamido-1H-indazole-5-sulfonate is sourced from PubChem (CID 22567286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).