3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

C13H14ClN3O3S2 — CID 87953133

IUPAC3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(C)c(C)nc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C13H14ClN3O3S2/c1-7-8(2)16-13(20-3)12(15-7)17-22(18,19)11-6-9(14)4-5-10(11)21/h4,6H,5H2,1-3H3,(H,15,17)
InChIKeyVIUXSQCVGUJODA-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.62
Rot. Bonds4

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

3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87953133) has the molecular formula C13H14ClN3O3S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87953133
Molecular FormulaC13H14ClN3O3S2
Molecular Weight359.86 g/mol
Exact Mass359.02
IUPAC Name3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(C)c(C)nc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C13H14ClN3O3S2/c1-7-8(2)16-13(20-3)12(15-7)17-22(18,19)11-6-9(14)4-5-10(11)21/h4,6H,5H2,1-3H3,(H,15,17)
InChIKeyVIUXSQCVGUJODA-UHFFFAOYSA-N
XLogP2.62
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.62
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-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87953133) is 3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is COc1nc(C)c(C)nc1NS(=O)(=O)C1=CC(Cl)=CCC1=S.
What is the InChIKey of 3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is VIUXSQCVGUJODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S2/c1-7-8(2)16-13(20-3)12(15-7)17-22(18,19)11-6-9(14)4-5-10(11)21/h4,6H,5H2,1-3H3,(H,15,17).
What are the key properties of 3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
3-chloro-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 359.86 g/mol, XLogP of 2.62, 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-methoxy-5,6-dimethylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87953133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).