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

C11H10BrN3O3S2 — CID 87953247

IUPACN-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(Br)cnc1NS(=O)(=O)C1=CC=CCC1=S
InChIInChI=1S/C11H10BrN3O3S2/c1-18-11-10(13-6-9(12)14-11)15-20(16,17)8-5-3-2-4-7(8)19/h2-3,5-6H,4H2,1H3,(H,13,15)
InChIKeyJKCUORMEWPHYRJ-UHFFFAOYSA-N
MW376.26 g/mol
LogP2.20
Rot. Bonds4

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

N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87953247) has the molecular formula C11H10BrN3O3S2 and a molecular weight of 376.26 g/mol. Its IUPAC name is N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87953247
Molecular FormulaC11H10BrN3O3S2
Molecular Weight376.26 g/mol
Exact Mass374.93
IUPAC NameN-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(Br)cnc1NS(=O)(=O)C1=CC=CCC1=S
InChIInChI=1S/C11H10BrN3O3S2/c1-18-11-10(13-6-9(12)14-11)15-20(16,17)8-5-3-2-4-7(8)19/h2-3,5-6H,4H2,1H3,(H,13,15)
InChIKeyJKCUORMEWPHYRJ-UHFFFAOYSA-N
XLogP2.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 52.20
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 N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87953247) is N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is COc1nc(Br)cnc1NS(=O)(=O)C1=CC=CCC1=S.
What is the InChIKey of N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is JKCUORMEWPHYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3S2/c1-18-11-10(13-6-9(12)14-11)15-20(16,17)8-5-3-2-4-7(8)19/h2-3,5-6H,4H2,1H3,(H,13,15).
What are the key properties of N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 376.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87953247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).