N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide

C14H13N3O3S3 — CID 2821448

IUPACN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(S(C)(=O)=NS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C14H13N3O3S3/c1-10-6-8-11(9-7-10)22(2,18)17-23(19,20)13-5-3-4-12-14(13)16-21-15-12/h3-9H,1-2H3
InChIKeyRZQJGGZXESITAQ-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.85
Rot. Bonds3

About N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide

N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 2821448) has the molecular formula C14H13N3O3S3 and a molecular weight of 367.48 g/mol. Its IUPAC name is N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID2821448
Molecular FormulaC14H13N3O3S3
Molecular Weight367.48 g/mol
Exact Mass367.01
IUPAC NameN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(S(C)(=O)=NS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C14H13N3O3S3/c1-10-6-8-11(9-7-10)22(2,18)17-23(19,20)13-5-3-4-12-14(13)16-21-15-12/h3-9H,1-2H3
InChIKeyRZQJGGZXESITAQ-UHFFFAOYSA-N
XLogP2.85
TPSA89.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide (CID 2821448) is N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc(S(C)(=O)=NS(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is RZQJGGZXESITAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S3/c1-10-6-8-11(9-7-10)22(2,18)17-23(19,20)13-5-3-4-12-14(13)16-21-15-12/h3-9H,1-2H3.
What are the key properties of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 367.48 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 2821448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).