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

C14H11N3O4S2 — CID 3621071

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H11N3O4S2/c1-8-5-6-9(14(18)19)7-11(8)17-23(20,21)12-4-2-3-10-13(12)16-22-15-10/h2-7,17H,1H3,(H,18,19)
InChIKeyCQBILERFRLTFMJ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.50
Rot. Bonds4

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

3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid (PubChem CID 3621071) has the molecular formula C14H11N3O4S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid
PubChem CID3621071
Molecular FormulaC14H11N3O4S2
Molecular Weight349.39 g/mol
Exact Mass349.02
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H11N3O4S2/c1-8-5-6-9(14(18)19)7-11(8)17-23(20,21)12-4-2-3-10-13(12)16-22-15-10/h2-7,17H,1H3,(H,18,19)
InChIKeyCQBILERFRLTFMJ-UHFFFAOYSA-N
XLogP2.50
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.50
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)-4-methylbenzoic acid?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid (CID 3621071) is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid?
The InChIKey is CQBILERFRLTFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S2/c1-8-5-6-9(14(18)19)7-11(8)17-23(20,21)12-4-2-3-10-13(12)16-22-15-10/h2-7,17H,1H3,(H,18,19).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid?
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.50, 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)-4-methylbenzoic acid is sourced from PubChem (CID 3621071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).