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

C14H10FN3O4S — CID 22567126

IUPAC(3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate
SMILESNC(=O)c1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C14H10FN3O4S/c15-8-2-1-3-10(6-8)23(20,21)22-9-4-5-12-11(7-9)13(14(16)19)18-17-12/h1-7H,(H2,16,19)(H,17,18)
InChIKeyMNSDNWOURMJFFE-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.57
Rot. Bonds4

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

(3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate (PubChem CID 22567126) has the molecular formula C14H10FN3O4S and a molecular weight of 335.32 g/mol. Its IUPAC name is (3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name(3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate
PubChem CID22567126
Molecular FormulaC14H10FN3O4S
Molecular Weight335.32 g/mol
Exact Mass335.04
IUPAC Name(3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate
SMILESNC(=O)c1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C14H10FN3O4S/c15-8-2-1-3-10(6-8)23(20,21)22-9-4-5-12-11(7-9)13(14(16)19)18-17-12/h1-7H,(H2,16,19)(H,17,18)
InChIKeyMNSDNWOURMJFFE-UHFFFAOYSA-N
XLogP1.57
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.57
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-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate?
The IUPAC name of (3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate (CID 22567126) is (3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate.
What is the SMILES notation for (3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate?
The canonical SMILES for (3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate is NC(=O)c1n[nH]c2ccc(OS(=O)(=O)c3cccc(F)c3)cc12.
What is the InChIKey of (3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate?
The InChIKey is MNSDNWOURMJFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O4S/c15-8-2-1-3-10(6-8)23(20,21)22-9-4-5-12-11(7-9)13(14(16)19)18-17-12/h1-7H,(H2,16,19)(H,17,18).
What are the key properties of (3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate?
(3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate has a molecular weight of 335.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-1H-indazol-5-yl) 3-fluorobenzenesulfonate is sourced from PubChem (CID 22567126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).