(3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate

C26H17F2N3O4S — CID 173216785

IUPAC(3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate
SMILESO=C(Nc1n[nH]c2ccc(S(=O)(=O)Oc3cccc(F)c3)cc12)c1ccccc1-c1cccc(F)c1
InChIInChI=1S/C26H17F2N3O4S/c27-17-6-3-5-16(13-17)21-9-1-2-10-22(21)26(32)29-25-23-15-20(11-12-24(23)30-31-25)36(33,34)35-19-8-4-7-18(28)14-19/h1-15H,(H2,29,30,31,32)
InChIKeyVTJLAEJBXKBYSV-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.53
Rot. Bonds6

About (3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate

(3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate (PubChem CID 173216785) has the molecular formula C26H17F2N3O4S and a molecular weight of 505.50 g/mol. Its IUPAC name is (3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate
PubChem CID173216785
Molecular FormulaC26H17F2N3O4S
Molecular Weight505.50 g/mol
Exact Mass505.09
IUPAC Name(3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate
SMILESO=C(Nc1n[nH]c2ccc(S(=O)(=O)Oc3cccc(F)c3)cc12)c1ccccc1-c1cccc(F)c1
InChIInChI=1S/C26H17F2N3O4S/c27-17-6-3-5-16(13-17)21-9-1-2-10-22(21)26(32)29-25-23-15-20(11-12-24(23)30-31-25)36(33,34)35-19-8-4-7-18(28)14-19/h1-15H,(H2,29,30,31,32)
InChIKeyVTJLAEJBXKBYSV-UHFFFAOYSA-N
XLogP5.53
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.53
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-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate?
The IUPAC name of (3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate (CID 173216785) is (3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate.
What is the SMILES notation for (3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate?
The canonical SMILES for (3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate is O=C(Nc1n[nH]c2ccc(S(=O)(=O)Oc3cccc(F)c3)cc12)c1ccccc1-c1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate?
The InChIKey is VTJLAEJBXKBYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N3O4S/c27-17-6-3-5-16(13-17)21-9-1-2-10-22(21)26(32)29-25-23-15-20(11-12-24(23)30-31-25)36(33,34)35-19-8-4-7-18(28)14-19/h1-15H,(H2,29,30,31,32).
What are the key properties of (3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate?
(3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate has a molecular weight of 505.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate is sourced from PubChem (CID 173216785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).