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

C11H8Br2ClN3O3S2 — CID 87953066

IUPAC5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(Br)cnc1NS(=O)(=O)C1=CC(Cl)=CC(Br)C1=S
InChIInChI=1S/C11H8Br2ClN3O3S2/c1-20-11-10(15-4-8(13)16-11)17-22(18,19)7-3-5(14)2-6(12)9(7)21/h2-4,6H,1H3,(H,15,17)
InChIKeyASVDKVYIEIUURA-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.14
Rot. Bonds4

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

5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87953066) has the molecular formula C11H8Br2ClN3O3S2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87953066
Molecular FormulaC11H8Br2ClN3O3S2
Molecular Weight489.60 g/mol
Exact Mass486.81
IUPAC Name5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(Br)cnc1NS(=O)(=O)C1=CC(Cl)=CC(Br)C1=S
InChIInChI=1S/C11H8Br2ClN3O3S2/c1-20-11-10(15-4-8(13)16-11)17-22(18,19)7-3-5(14)2-6(12)9(7)21/h2-4,6H,1H3,(H,15,17)
InChIKeyASVDKVYIEIUURA-UHFFFAOYSA-N
XLogP3.14
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87953066) is 5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is COc1nc(Br)cnc1NS(=O)(=O)C1=CC(Cl)=CC(Br)C1=S.
What is the InChIKey of 5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is ASVDKVYIEIUURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2ClN3O3S2/c1-20-11-10(15-4-8(13)16-11)17-22(18,19)7-3-5(14)2-6(12)9(7)21/h2-4,6H,1H3,(H,15,17).
What are the key properties of 5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 489.60 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87953066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).