3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid

C13H9N3O4S2 — CID 702613

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C13H9N3O4S2/c17-13(18)8-3-1-4-9(7-8)16-22(19,20)11-6-2-5-10-12(11)15-21-14-10/h1-7,16H,(H,17,18)
InChIKeyRAXRAURQKQCJIS-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.19
Rot. Bonds4

About 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid

3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid (PubChem CID 702613) has the molecular formula C13H9N3O4S2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid
PubChem CID702613
Molecular FormulaC13H9N3O4S2
Molecular Weight335.37 g/mol
Exact Mass335.00
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C13H9N3O4S2/c17-13(18)8-3-1-4-9(7-8)16-22(19,20)11-6-2-5-10-12(11)15-21-14-10/h1-7,16H,(H,17,18)
InChIKeyRAXRAURQKQCJIS-UHFFFAOYSA-N
XLogP2.19
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.19
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 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid (CID 702613) is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid?
The InChIKey is RAXRAURQKQCJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S2/c17-13(18)8-3-1-4-9(7-8)16-22(19,20)11-6-2-5-10-12(11)15-21-14-10/h1-7,16H,(H,17,18).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid?
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid has a molecular weight of 335.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 702613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).