N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide

C12H9N3O2S2 — CID 1090944

IUPACN-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C12H9N3O2S2/c16-19(17,9-5-2-1-3-6-9)15-11-8-4-7-10-12(11)14-18-13-10/h1-8,15H
InChIKeyLJKBZEILYCVLOT-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.49
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide

N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide (PubChem CID 1090944) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide
PubChem CID1090944
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C12H9N3O2S2/c16-19(17,9-5-2-1-3-6-9)15-11-8-4-7-10-12(11)14-18-13-10/h1-8,15H
InChIKeyLJKBZEILYCVLOT-UHFFFAOYSA-N
XLogP2.49
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Phenylsulfonyl)-1H-benzotriazole
CID 750248
N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3585479
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-isopropyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 758960
N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 686858
N-(2-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
CID 797935
4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide
CID 1251891
N-(2,1,3-benzothiadiazol-4-yl)-2,4,6-trimethylbenzenesulfonamide
CID 3244325
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-allyl-2,1,3-benzothiadiazole-5-sulfonamide
CID 2256107

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide (CID 1090944) is N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cccc2nsnc12)c1ccccc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide?
The InChIKey is LJKBZEILYCVLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c16-19(17,9-5-2-1-3-6-9)15-11-8-4-7-10-12(11)14-18-13-10/h1-8,15H.
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide?
N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide has a molecular weight of 291.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 1090944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).