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

C15H12FN3O4S — CID 22567074

IUPAC[3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate
SMILESCNC(=O)c1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C15H12FN3O4S/c1-17-15(20)14-12-8-10(5-6-13(12)18-19-14)23-24(21,22)11-4-2-3-9(16)7-11/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyPHDHDYXTAMBEOT-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.83
Rot. Bonds4

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

[3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate (PubChem CID 22567074) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is [3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate
PubChem CID22567074
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC Name[3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate
SMILESCNC(=O)c1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C15H12FN3O4S/c1-17-15(20)14-12-8-10(5-6-13(12)18-19-14)23-24(21,22)11-4-2-3-9(16)7-11/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyPHDHDYXTAMBEOT-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-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate?
The IUPAC name of [3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate (CID 22567074) is [3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate.
What is the SMILES notation for [3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate?
The canonical SMILES for [3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate is CNC(=O)c1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12.
What is the InChIKey of [3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate?
The InChIKey is PHDHDYXTAMBEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c1-17-15(20)14-12-8-10(5-6-13(12)18-19-14)23-24(21,22)11-4-2-3-9(16)7-11/h2-8H,1H3,(H,17,20)(H,18,19).
What are the key properties of [3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate?
[3-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate 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-(methylcarbamoyl)-1H-indazol-5-yl] 3-fluorobenzenesulfonate is sourced from PubChem (CID 22567074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).