N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C14H13N3O2S2 — CID 5113255

IUPACN-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H13N3O2S2/c1-9-5-3-6-10(2)13(9)17-21(18,19)12-8-4-7-11-14(12)16-20-15-11/h3-8,17H,1-2H3
InChIKeyZVCLOBCXUXQPKY-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.11
Rot. Bonds3

About N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 5113255) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID5113255
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameN-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H13N3O2S2/c1-9-5-3-6-10(2)13(9)17-21(18,19)12-8-4-7-11-14(12)16-20-15-11/h3-8,17H,1-2H3
InChIKeyZVCLOBCXUXQPKY-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-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 5113255) is N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1cccc(C)c1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is ZVCLOBCXUXQPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-9-5-3-6-10(2)13(9)17-21(18,19)12-8-4-7-11-14(12)16-20-15-11/h3-8,17H,1-2H3.
What are the key properties of N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(2,6-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-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 5113255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).