3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

C12H9ClN4O3S2 — CID 87953159

IUPAC3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(C#N)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C12H9ClN4O3S2/c1-20-12-11(15-6-8(5-14)16-12)17-22(18,19)10-4-7(13)2-3-9(10)21/h2,4,6H,3H2,1H3,(H,15,17)
InChIKeyPEBHBZDASNTWHO-UHFFFAOYSA-N
MW356.82 g/mol
LogP1.88
Rot. Bonds4

About 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87953159) has the molecular formula C12H9ClN4O3S2 and a molecular weight of 356.82 g/mol. Its IUPAC name is 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87953159
Molecular FormulaC12H9ClN4O3S2
Molecular Weight356.82 g/mol
Exact Mass355.98
IUPAC Name3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(C#N)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C12H9ClN4O3S2/c1-20-12-11(15-6-8(5-14)16-12)17-22(18,19)10-4-7(13)2-3-9(10)21/h2,4,6H,3H2,1H3,(H,15,17)
InChIKeyPEBHBZDASNTWHO-UHFFFAOYSA-N
XLogP1.88
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxy-5-methylpyrazin-2-yl)-3-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 17956017
3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953133
3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953500
3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953971

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87953159) is 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is COc1nc(C#N)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S.
What is the InChIKey of 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is PEBHBZDASNTWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3S2/c1-20-12-11(15-6-8(5-14)16-12)17-22(18,19)10-4-7(13)2-3-9(10)21/h2,4,6H,3H2,1H3,(H,15,17).
What are the key properties of 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 356.82 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-cyano-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87953159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).