5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

C13H12N4O2S2 — CID 706682

IUPAC5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2nsnc2c1S(=O)(=O)NCc1ccncc1
InChIInChI=1S/C13H12N4O2S2/c1-9-2-3-11-12(17-20-16-11)13(9)21(18,19)15-8-10-4-6-14-7-5-10/h2-7,15H,8H2,1H3
InChIKeyADDPOAUFPUHRIN-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.87
Rot. Bonds4

About 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 706682) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID706682
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2nsnc2c1S(=O)(=O)NCc1ccncc1
InChIInChI=1S/C13H12N4O2S2/c1-9-2-3-11-12(17-20-16-11)13(9)21(18,19)15-8-10-4-6-14-7-5-10/h2-7,15H,8H2,1H3
InChIKeyADDPOAUFPUHRIN-UHFFFAOYSA-N
XLogP1.87
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 706682) is 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccncc1.
What is the InChIKey of 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is ADDPOAUFPUHRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-9-2-3-11-12(17-20-16-11)13(9)21(18,19)15-8-10-4-6-14-7-5-10/h2-7,15H,8H2,1H3.
What are the key properties of 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 320.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 706682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).