N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C13H10FN3O2S2 — CID 6467686

IUPACN-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc(F)ccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H10FN3O2S2/c1-8-7-9(14)5-6-10(8)17-21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-7,17H,1H3
InChIKeyURMRIKAXYFIMGS-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.94
Rot. Bonds3

About N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 6467686) has the molecular formula C13H10FN3O2S2 and a molecular weight of 323.37 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID6467686
Molecular FormulaC13H10FN3O2S2
Molecular Weight323.37 g/mol
Exact Mass323.02
IUPAC NameN-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc(F)ccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H10FN3O2S2/c1-8-7-9(14)5-6-10(8)17-21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-7,17H,1H3
InChIKeyURMRIKAXYFIMGS-UHFFFAOYSA-N
XLogP2.94
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

Analyze N-(4-fluoro-2-methylphenyl)-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 N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 6467686) is N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1cc(F)ccc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is URMRIKAXYFIMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S2/c1-8-7-9(14)5-6-10(8)17-21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-7,17H,1H3.
What are the key properties of N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 323.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 6467686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).