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

C11H10ClN3O3S2 — CID 87953971

IUPAC3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nccnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C11H10ClN3O3S2/c1-18-11-10(13-4-5-14-11)15-20(16,17)9-6-7(12)2-3-8(9)19/h2,4-6H,3H2,1H3,(H,13,15)
InChIKeyCFXLGYBPYVQEGK-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.01
Rot. Bonds4

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

3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87953971) has the molecular formula C11H10ClN3O3S2 and a molecular weight of 331.81 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87953971
Molecular FormulaC11H10ClN3O3S2
Molecular Weight331.81 g/mol
Exact Mass330.99
IUPAC Name3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nccnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C11H10ClN3O3S2/c1-18-11-10(13-4-5-14-11)15-20(16,17)9-6-7(12)2-3-8(9)19/h2,4-6H,3H2,1H3,(H,13,15)
InChIKeyCFXLGYBPYVQEGK-UHFFFAOYSA-N
XLogP2.01
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.01
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-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87953971) is 3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is COc1nccnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S.
What is the InChIKey of 3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is CFXLGYBPYVQEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S2/c1-18-11-10(13-4-5-14-11)15-20(16,17)9-6-7(12)2-3-8(9)19/h2,4-6H,3H2,1H3,(H,13,15).
What are the key properties of 3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 331.81 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87953971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).