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

C11H9BrClN3O3S2 — CID 87952977

IUPAC3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(Cl)cnc1NS(=O)(=O)C1=CC(Br)=CCC1=S
InChIInChI=1S/C11H9BrClN3O3S2/c1-19-11-10(14-5-9(13)15-11)16-21(17,18)8-4-6(12)2-3-7(8)20/h2,4-5H,3H2,1H3,(H,14,16)
InChIKeyTUBXVEBKOUJFRD-UHFFFAOYSA-N
MW410.70 g/mol
LogP2.82
Rot. Bonds4

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

3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87952977) has the molecular formula C11H9BrClN3O3S2 and a molecular weight of 410.70 g/mol. Its IUPAC name is 3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87952977
Molecular FormulaC11H9BrClN3O3S2
Molecular Weight410.70 g/mol
Exact Mass408.90
IUPAC Name3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(Cl)cnc1NS(=O)(=O)C1=CC(Br)=CCC1=S
InChIInChI=1S/C11H9BrClN3O3S2/c1-19-11-10(14-5-9(13)15-11)16-21(17,18)8-4-6(12)2-3-7(8)20/h2,4-5H,3H2,1H3,(H,14,16)
InChIKeyTUBXVEBKOUJFRD-UHFFFAOYSA-N
XLogP2.82
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 52.82
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-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87952977) is 3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is COc1nc(Cl)cnc1NS(=O)(=O)C1=CC(Br)=CCC1=S.
What is the InChIKey of 3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is TUBXVEBKOUJFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O3S2/c1-19-11-10(14-5-9(13)15-11)16-21(17,18)8-4-6(12)2-3-7(8)20/h2,4-5H,3H2,1H3,(H,14,16).
What are the key properties of 3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 410.70 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87952977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).