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

C15H12FN3O4S — CID 22567311

IUPAC(3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate
SMILESCNC(=O)c1n[nH]c2ccc(S(=O)(=O)Oc3cccc(F)c3)cc12
InChIInChI=1S/C15H12FN3O4S/c1-17-15(20)14-12-8-11(5-6-13(12)18-19-14)24(21,22)23-10-4-2-3-9(16)7-10/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyFYCQYEPSONCEHU-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.83
Rot. Bonds4

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

(3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate (PubChem CID 22567311) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is (3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate
PubChem CID22567311
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC Name(3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate
SMILESCNC(=O)c1n[nH]c2ccc(S(=O)(=O)Oc3cccc(F)c3)cc12
InChIInChI=1S/C15H12FN3O4S/c1-17-15(20)14-12-8-11(5-6-13(12)18-19-14)24(21,22)23-10-4-2-3-9(16)7-10/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyFYCQYEPSONCEHU-UHFFFAOYSA-N
XLogP1.83
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate?
The IUPAC name of (3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate (CID 22567311) is (3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate.
What is the SMILES notation for (3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate?
The canonical SMILES for (3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate is CNC(=O)c1n[nH]c2ccc(S(=O)(=O)Oc3cccc(F)c3)cc12.
What is the InChIKey of (3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate?
The InChIKey is FYCQYEPSONCEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c1-17-15(20)14-12-8-11(5-6-13(12)18-19-14)24(21,22)23-10-4-2-3-9(16)7-10/h2-8H,1H3,(H,17,20)(H,18,19).
What are the key properties of (3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate?
(3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate has a molecular weight of 349.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 3-(methylcarbamoyl)-1H-indazole-5-sulfonate is sourced from PubChem (CID 22567311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).