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

C14H11N5O2S3 — CID 646231

IUPAC5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2nsnc2c1NS(=O)(=O)c1c(C)ccc2nsnc12
InChIInChI=1S/C14H11N5O2S3/c1-7-3-5-9-12(17-22-15-9)11(7)19-24(20,21)14-8(2)4-6-10-13(14)18-23-16-10/h3-6,19H,1-2H3
InChIKeyRSXNXNSKUVXQJB-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.11
Rot. Bonds3

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

5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 646231) has the molecular formula C14H11N5O2S3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID646231
Molecular FormulaC14H11N5O2S3
Molecular Weight377.48 g/mol
Exact Mass377.01
IUPAC Name5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc2nsnc2c1NS(=O)(=O)c1c(C)ccc2nsnc12
InChIInChI=1S/C14H11N5O2S3/c1-7-3-5-9-12(17-22-15-9)11(7)19-24(20,21)14-8(2)4-6-10-13(14)18-23-16-10/h3-6,19H,1-2H3
InChIKeyRSXNXNSKUVXQJB-UHFFFAOYSA-N
XLogP3.11
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.11
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 5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of 5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 646231) is 5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for 5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for 5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc2nsnc2c1NS(=O)(=O)c1c(C)ccc2nsnc12.
What is the InChIKey of 5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is RSXNXNSKUVXQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S3/c1-7-3-5-9-12(17-22-15-9)11(7)19-24(20,21)14-8(2)4-6-10-13(14)18-23-16-10/h3-6,19H,1-2H3.
What are the key properties of 5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 377.48 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 646231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).