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

C14H13N3O2S2 — CID 759004

IUPACN-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1C
InChIInChI=1S/C14H13N3O2S2/c1-9-6-7-11(8-10(9)2)17-21(18,19)13-5-3-4-12-14(13)16-20-15-12/h3-8,17H,1-2H3
InChIKeyJNGQTMQTDSXYSN-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.11
Rot. Bonds3

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

N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 759004) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID759004
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameN-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1C
InChIInChI=1S/C14H13N3O2S2/c1-9-6-7-11(8-10(9)2)17-21(18,19)13-5-3-4-12-14(13)16-20-15-12/h3-8,17H,1-2H3
InChIKeyJNGQTMQTDSXYSN-UHFFFAOYSA-N
XLogP3.11
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.11
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-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 759004) is N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is JNGQTMQTDSXYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-9-6-7-11(8-10(9)2)17-21(18,19)13-5-3-4-12-14(13)16-20-15-12/h3-8,17H,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 319.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 759004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).