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

C13H11N3O2S3 — CID 22775212

IUPACN-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCSc1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H11N3O2S3/c1-19-11-7-3-2-5-9(11)16-21(17,18)12-8-4-6-10-13(12)15-20-14-10/h2-8,16H,1H3
InChIKeyBJEUNNRQISTTCE-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.21
Rot. Bonds4

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

N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22775212) has the molecular formula C13H11N3O2S3 and a molecular weight of 337.45 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22775212
Molecular FormulaC13H11N3O2S3
Molecular Weight337.45 g/mol
Exact Mass337.00
IUPAC NameN-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCSc1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H11N3O2S3/c1-19-11-7-3-2-5-9(11)16-21(17,18)12-8-4-6-10-13(12)15-20-14-10/h2-8,16H,1H3
InChIKeyBJEUNNRQISTTCE-UHFFFAOYSA-N
XLogP3.21
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(difluoromethoxy)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 8933439
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1402906
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202569
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
N-[2-(difluoromethoxy)-5-methylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 19684090

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 22775212) is N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is CSc1ccccc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is BJEUNNRQISTTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S3/c1-19-11-7-3-2-5-9(11)16-21(17,18)12-8-4-6-10-13(12)15-20-14-10/h2-8,16H,1H3.
What are the key properties of N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 337.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22775212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).