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

C11H9Cl2N3O3S2 — CID 87953301

IUPAC3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1ncc(Cl)nc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C11H9Cl2N3O3S2/c1-19-11-10(15-9(13)5-14-11)16-21(17,18)8-4-6(12)2-3-7(8)20/h2,4-5H,3H2,1H3,(H,15,16)
InChIKeyPKYTYWVYZJPWIW-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.66
Rot. Bonds4

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

3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87953301) has the molecular formula C11H9Cl2N3O3S2 and a molecular weight of 366.25 g/mol. Its IUPAC name is 3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87953301
Molecular FormulaC11H9Cl2N3O3S2
Molecular Weight366.25 g/mol
Exact Mass364.95
IUPAC Name3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1ncc(Cl)nc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C11H9Cl2N3O3S2/c1-19-11-10(15-9(13)5-14-11)16-21(17,18)8-4-6(12)2-3-7(8)20/h2,4-5H,3H2,1H3,(H,15,16)
InChIKeyPKYTYWVYZJPWIW-UHFFFAOYSA-N
XLogP2.66
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87953301) is 3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is COc1ncc(Cl)nc1NS(=O)(=O)C1=CC(Cl)=CCC1=S.
What is the InChIKey of 3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is PKYTYWVYZJPWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O3S2/c1-19-11-10(15-9(13)5-14-11)16-21(17,18)8-4-6(12)2-3-7(8)20/h2,4-5H,3H2,1H3,(H,15,16).
What are the key properties of 3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 366.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87953301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).