N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide

C12H9N3O2S3 — CID 58908169

IUPACN-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide
SMILESO=S(=O)(N=Cc1ccc2c(c1)CSS2)c1ccnnc1
InChIInChI=1S/C12H9N3O2S3/c16-20(17,11-3-4-13-14-7-11)15-6-9-1-2-12-10(5-9)8-18-19-12/h1-7H,8H2
InChIKeyFDOCNXJVQXEKSO-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.54
Rot. Bonds3

About N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide

N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide (PubChem CID 58908169) has the molecular formula C12H9N3O2S3 and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide.

Molecular Properties

Compound NameN-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide
PubChem CID58908169
Molecular FormulaC12H9N3O2S3
Molecular Weight323.42 g/mol
Exact Mass322.99
IUPAC NameN-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide
SMILESO=S(=O)(N=Cc1ccc2c(c1)CSS2)c1ccnnc1
InChIInChI=1S/C12H9N3O2S3/c16-20(17,11-3-4-13-14-7-11)15-6-9-1-2-12-10(5-9)8-18-19-12/h1-7H,8H2
InChIKeyFDOCNXJVQXEKSO-UHFFFAOYSA-N
XLogP2.54
TPSA72.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide?
The IUPAC name of N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide (CID 58908169) is N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide.
What is the SMILES notation for N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide?
The canonical SMILES for N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide is O=S(=O)(N=Cc1ccc2c(c1)CSS2)c1ccnnc1.
What is the InChIKey of N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide?
The InChIKey is FDOCNXJVQXEKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S3/c16-20(17,11-3-4-13-14-7-11)15-6-9-1-2-12-10(5-9)8-18-19-12/h1-7H,8H2.
What are the key properties of N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide?
N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide has a molecular weight of 323.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-1,2-benzodithiol-5-ylmethylidene)pyridazine-4-sulfonamide is sourced from PubChem (CID 58908169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).