3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid

C14H11N3O4S2 — CID 671387

IUPAC3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1ccc2nsnc2c1S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H11N3O4S2/c1-8-5-6-11-12(16-22-15-11)13(8)23(20,21)17-10-4-2-3-9(7-10)14(18)19/h2-7,17H,1H3,(H,18,19)
InChIKeyJXJVIAADDAGRPX-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.50
Rot. Bonds4

About 3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid

3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 671387) has the molecular formula C14H11N3O4S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid
PubChem CID671387
Molecular FormulaC14H11N3O4S2
Molecular Weight349.39 g/mol
Exact Mass349.02
IUPAC Name3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1ccc2nsnc2c1S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H11N3O4S2/c1-8-5-6-11-12(16-22-15-11)13(8)23(20,21)17-10-4-2-3-9(7-10)14(18)19/h2-7,17H,1H3,(H,18,19)
InChIKeyJXJVIAADDAGRPX-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-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid (CID 671387) is 3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid is Cc1ccc2nsnc2c1S(=O)(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is JXJVIAADDAGRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S2/c1-8-5-6-11-12(16-22-15-11)13(8)23(20,21)17-10-4-2-3-9(7-10)14(18)19/h2-7,17H,1H3,(H,18,19).
What are the key properties of 3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid?
3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic 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-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 671387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).