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

C12H11BrClN3O3S2 — CID 87953075

IUPACN-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCCOc1nc(Br)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C12H11BrClN3O3S2/c1-2-20-12-11(15-6-10(13)16-12)17-22(18,19)9-5-7(14)3-4-8(9)21/h3,5-6H,2,4H2,1H3,(H,15,17)
InChIKeyMNYWPGPQVLIPSS-UHFFFAOYSA-N
MW424.73 g/mol
LogP3.16
Rot. Bonds5

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

N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87953075) has the molecular formula C12H11BrClN3O3S2 and a molecular weight of 424.73 g/mol. Its IUPAC name is N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87953075
Molecular FormulaC12H11BrClN3O3S2
Molecular Weight424.73 g/mol
Exact Mass422.91
IUPAC NameN-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCCOc1nc(Br)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C12H11BrClN3O3S2/c1-2-20-12-11(15-6-10(13)16-12)17-22(18,19)9-5-7(14)3-4-8(9)21/h3,5-6H,2,4H2,1H3,(H,15,17)
InChIKeyMNYWPGPQVLIPSS-UHFFFAOYSA-N
XLogP3.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.73
LogP ≤ 53.16
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-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87953075) is N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is CCOc1nc(Br)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S.
What is the InChIKey of N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is MNYWPGPQVLIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O3S2/c1-2-20-12-11(15-6-10(13)16-12)17-22(18,19)9-5-7(14)3-4-8(9)21/h3,5-6H,2,4H2,1H3,(H,15,17).
What are the key properties of N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 424.73 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87953075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).