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

C10H6Br2ClN3O2S2 — CID 87953160

IUPAC3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESO=S(=O)(Nc1ncc(Br)nc1Br)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C10H6Br2ClN3O2S2/c11-8-4-14-10(9(12)15-8)16-20(17,18)7-3-5(13)1-2-6(7)19/h1,3-4H,2H2,(H,14,16)
InChIKeyHMFWOEVYQAHXBG-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.52
Rot. Bonds3

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

3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87953160) has the molecular formula C10H6Br2ClN3O2S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87953160
Molecular FormulaC10H6Br2ClN3O2S2
Molecular Weight459.57 g/mol
Exact Mass456.80
IUPAC Name3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESO=S(=O)(Nc1ncc(Br)nc1Br)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C10H6Br2ClN3O2S2/c11-8-4-14-10(9(12)15-8)16-20(17,18)7-3-5(13)1-2-6(7)19/h1,3-4H,2H2,(H,14,16)
InChIKeyHMFWOEVYQAHXBG-UHFFFAOYSA-N
XLogP3.52
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87953160) is 3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is O=S(=O)(Nc1ncc(Br)nc1Br)C1=CC(Cl)=CCC1=S.
What is the InChIKey of 3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is HMFWOEVYQAHXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2ClN3O2S2/c11-8-4-14-10(9(12)15-8)16-20(17,18)7-3-5(13)1-2-6(7)19/h1,3-4H,2H2,(H,14,16).
What are the key properties of 3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 459.57 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87953160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).