2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid

C19H13N3O5S — CID 146600827

IUPAC2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C19H13N3O5S/c23-19(24)14-10-9-13(12-5-2-1-3-6-12)11-16(14)22-28(25,26)17-8-4-7-15-18(17)21-27-20-15/h1-11,22H,(H,23,24)
InChIKeyONJWZCNSOZRDQW-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.39
Rot. Bonds5

About 2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid

2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid (PubChem CID 146600827) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid
PubChem CID146600827
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC Name2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C19H13N3O5S/c23-19(24)14-10-9-13(12-5-2-1-3-6-12)11-16(14)22-28(25,26)17-8-4-7-15-18(17)21-27-20-15/h1-11,22H,(H,23,24)
InChIKeyONJWZCNSOZRDQW-UHFFFAOYSA-N
XLogP3.39
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid?
The IUPAC name of 2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid (CID 146600827) is 2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid.
What is the SMILES notation for 2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid?
The canonical SMILES for 2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of 2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid?
The InChIKey is ONJWZCNSOZRDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5S/c23-19(24)14-10-9-13(12-5-2-1-3-6-12)11-16(14)22-28(25,26)17-8-4-7-15-18(17)21-27-20-15/h1-11,22H,(H,23,24).
What are the key properties of 2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid?
2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid has a molecular weight of 395.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-4-phenylbenzoic acid is sourced from PubChem (CID 146600827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).