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

C13H11N3O2S2 — CID 758956

IUPACN-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C13H11N3O2S2/c1-9-4-2-5-10(8-9)16-20(17,18)12-7-3-6-11-13(12)15-19-14-11/h2-8,16H,1H3
InChIKeyJYSBKJZGDWIMKD-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.80
Rot. Bonds3

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

N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 758956) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID758956
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC NameN-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C13H11N3O2S2/c1-9-4-2-5-10(8-9)16-20(17,18)12-7-3-6-11-13(12)15-19-14-11/h2-8,16H,1H3
InChIKeyJYSBKJZGDWIMKD-UHFFFAOYSA-N
XLogP2.80
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 758956) is N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is JYSBKJZGDWIMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-9-4-2-5-10(8-9)16-20(17,18)12-7-3-6-11-13(12)15-19-14-11/h2-8,16H,1H3.
What are the key properties of N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 305.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 758956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).