4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid

C13H14N6O4S — CID 134823555

IUPAC4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid
SMILESNS(=O)(=O)c1nccc(-c2ccc(C(=O)O)cc2)c1C1NNNN1
InChIInChI=1S/C13H14N6O4S/c14-24(22,23)12-10(11-16-18-19-17-11)9(5-6-15-12)7-1-3-8(4-2-7)13(20)21/h1-6,11,16-19H,(H,20,21)(H2,14,22,23)
InChIKeyOCVHJQKVEQAEJL-UHFFFAOYSA-N
MW350.36 g/mol
LogP-0.79
Rot. Bonds4

About 4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid

4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid (PubChem CID 134823555) has the molecular formula C13H14N6O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid
PubChem CID134823555
Molecular FormulaC13H14N6O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid
SMILESNS(=O)(=O)c1nccc(-c2ccc(C(=O)O)cc2)c1C1NNNN1
InChIInChI=1S/C13H14N6O4S/c14-24(22,23)12-10(11-16-18-19-17-11)9(5-6-15-12)7-1-3-8(4-2-7)13(20)21/h1-6,11,16-19H,(H,20,21)(H2,14,22,23)
InChIKeyOCVHJQKVEQAEJL-UHFFFAOYSA-N
XLogP-0.79
TPSA158.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.36
LogP ≤ 5-0.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid (CID 134823555) is 4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid is NS(=O)(=O)c1nccc(-c2ccc(C(=O)O)cc2)c1C1NNNN1.
What is the InChIKey of 4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid?
The InChIKey is OCVHJQKVEQAEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4S/c14-24(22,23)12-10(11-16-18-19-17-11)9(5-6-15-12)7-1-3-8(4-2-7)13(20)21/h1-6,11,16-19H,(H,20,21)(H2,14,22,23).
What are the key properties of 4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid?
4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid has a molecular weight of 350.36 g/mol, XLogP of -0.79, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-sulfamoyl-3-(tetrazolidin-5-yl)-4-pyridinyl]benzoic acid is sourced from PubChem (CID 134823555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).