4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole

C13H8N4O2S2 — CID 6469171

IUPAC4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)n1cnc2ccccc21
InChIInChI=1S/C13H8N4O2S2/c18-21(19,12-7-3-5-10-13(12)16-20-15-10)17-8-14-9-4-1-2-6-11(9)17/h1-8H
InChIKeyDCWHPMZBCZKDOR-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.28
Rot. Bonds2

About 4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole

4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole (PubChem CID 6469171) has the molecular formula C13H8N4O2S2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole
PubChem CID6469171
Molecular FormulaC13H8N4O2S2
Molecular Weight316.37 g/mol
Exact Mass316.01
IUPAC Name4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)n1cnc2ccccc21
InChIInChI=1S/C13H8N4O2S2/c18-21(19,12-7-3-5-10-13(12)16-20-15-10)17-8-14-9-4-1-2-6-11(9)17/h1-8H
InChIKeyDCWHPMZBCZKDOR-UHFFFAOYSA-N
XLogP2.28
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-dibromophenyl)sulfonylbenzimidazole
CID 2849375
sodium 2,1,3-benzothiadiazole-4-sulfonate
CID 70700530
1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole
CID 22200841
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole
CID 121191286
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine
CID 121238468
1-(5-ethoxy-2,4-dimethylphenyl)sulfonylbenzimidazole
CID 91669949
1-(2,4-dimethoxyphenyl)sulfonylbenzimidazole
CID 22200837
(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol
CID 131927977
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
1-(2,3,5,6-tetramethylphenyl)sulfonylbenzimidazole
CID 22200842
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole (CID 6469171) is 4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)n1cnc2ccccc21.
What is the InChIKey of 4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole?
The InChIKey is DCWHPMZBCZKDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S2/c18-21(19,12-7-3-5-10-13(12)16-20-15-10)17-8-14-9-4-1-2-6-11(9)17/h1-8H.
What are the key properties of 4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole?
4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole has a molecular weight of 316.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 6469171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).