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

C13H11N3O2S3 — CID 3245691

IUPACN-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C13H11N3O2S3/c1-19-10-5-2-4-9(8-10)16-21(17,18)12-7-3-6-11-13(12)15-20-14-11/h2-8,16H,1H3
InChIKeyGJDJRNVJAUXPCN-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.21
Rot. Bonds4

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

N-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3245691) has the molecular formula C13H11N3O2S3 and a molecular weight of 337.45 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3245691
Molecular FormulaC13H11N3O2S3
Molecular Weight337.45 g/mol
Exact Mass337.00
IUPAC NameN-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C13H11N3O2S3/c1-19-10-5-2-4-9(8-10)16-21(17,18)12-7-3-6-11-13(12)15-20-14-11/h2-8,16H,1H3
InChIKeyGJDJRNVJAUXPCN-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

4-(Piperazine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 931485
4-(Piperidine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 558425
N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3626162
N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3585479
N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 6465235
N-(2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 756494
2,1,3-Benzothiadiazole, 4-chlorosulfonyl-
CID 2735459
2,1,3-Benzothiadiazole-4-sulfonamide
CID 1382090
N-cyclohexyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 692311
N-(4-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 716427
N-(4-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 756492
4-(4-Methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 757158

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 3245691) is N-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is CSc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is GJDJRNVJAUXPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S3/c1-19-10-5-2-4-9(8-10)16-21(17,18)12-7-3-6-11-13(12)15-20-14-11/h2-8,16H,1H3.
What are the key properties of N-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3-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-(3-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3245691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).