7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid

C13H9N3O5S — CID 10567625

IUPAC7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)c2nonc12)c1ccccc1
InChIInChI=1S/C13H9N3O5S/c17-13(8-4-2-1-3-5-8)14-9-6-7-10(22(18,19)20)12-11(9)15-21-16-12/h1-7H,(H,14,17)(H,18,19,20)
InChIKeyZGCJIWXGNOMQKB-UHFFFAOYSA-N
MW319.30 g/mol
LogP1.72
Rot. Bonds3

About 7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid

7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid (PubChem CID 10567625) has the molecular formula C13H9N3O5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid.

Molecular Properties

Compound Name7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid
PubChem CID10567625
Molecular FormulaC13H9N3O5S
Molecular Weight319.30 g/mol
Exact Mass319.03
IUPAC Name7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)c2nonc12)c1ccccc1
InChIInChI=1S/C13H9N3O5S/c17-13(8-4-2-1-3-5-8)14-9-6-7-10(22(18,19)20)12-11(9)15-21-16-12/h1-7H,(H,14,17)(H,18,19,20)
InChIKeyZGCJIWXGNOMQKB-UHFFFAOYSA-N
XLogP1.72
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(benzenesulfonyl)-2,1,3-benzoxadiazol-7-yl]benzamide
CID 10691115
5-amino-2-benzamidobenzenesulfonic acid
CID 19865734
N-(4-acetamido-2,1,3-benzoxadiazol-7-yl)acetamide
CID 135276709
4-benzamido-2,5-dimethoxybenzenesulfonic acid
CID 102438408
4-benzamido-1,2,5-oxadiazole-3-carboxylic acid
CID 84614613
N-(5-thiophen-2-ylsulfonylquinolin-8-yl)benzamide
CID 132603204
N-(1,3-benzothiazol-4-yl)benzamide
CID 24975205
zinc N-(2-sulfanylphenyl)benzamide
CID 22756062
2-benzamidobenzenesulfinate
CID 174329903
N-[4-(pyridin-2-ylsulfamoyl)naphthalen-1-yl]benzamide
CID 59656557
O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate
CID 10495620
4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 23348060

Frequently Asked Questions

What is the IUPAC name of 7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid?
The IUPAC name of 7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid (CID 10567625) is 7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid.
What is the SMILES notation for 7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid?
The canonical SMILES for 7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)c2nonc12)c1ccccc1.
What is the InChIKey of 7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid?
The InChIKey is ZGCJIWXGNOMQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5S/c17-13(8-4-2-1-3-5-8)14-9-6-7-10(22(18,19)20)12-11(9)15-21-16-12/h1-7H,(H,14,17)(H,18,19,20).
What are the key properties of 7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid?
7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid has a molecular weight of 319.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzamido-2,1,3-benzoxadiazole-4-sulfonic acid is sourced from PubChem (CID 10567625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).