N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

C13H9N5O2S3 — CID 653855

IUPACN-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2nsnc12
InChIInChI=1S/C13H9N5O2S3/c1-7-5-6-9-12(17-22-15-9)13(7)23(19,20)18-10-4-2-3-8-11(10)16-21-14-8/h2-6,18H,1H3
InChIKeyKOLIKVQLPZTLCK-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.81
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 653855) has the molecular formula C13H9N5O2S3 and a molecular weight of 363.45 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID653855
Molecular FormulaC13H9N5O2S3
Molecular Weight363.45 g/mol
Exact Mass362.99
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2nsnc12
InChIInChI=1S/C13H9N5O2S3/c1-7-5-6-9-12(17-22-15-9)13(7)23(19,20)18-10-4-2-3-8-11(10)16-21-14-8/h2-6,18H,1H3
InChIKeyKOLIKVQLPZTLCK-UHFFFAOYSA-N
XLogP2.81
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 653855) is N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is KOLIKVQLPZTLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2S3/c1-7-5-6-9-12(17-22-15-9)13(7)23(19,20)18-10-4-2-3-8-11(10)16-21-14-8/h2-6,18H,1H3.
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 363.45 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 653855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).