8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide

C9H12N2O4S2 — CID 163870311

IUPAC8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide
SMILESCS(=O)(=O)N=C1C=CC=CC=CC1S(N)(=O)=O
InChIInChI=1S/C9H12N2O4S2/c1-16(12,13)11-8-6-4-2-3-5-7-9(8)17(10,14)15/h2-7,9H,1H3,(H2,10,14,15)
InChIKeyPKFLCVSEOLMKCQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP-0.27
Rot. Bonds2

About 8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide

8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide (PubChem CID 163870311) has the molecular formula C9H12N2O4S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide.

Molecular Properties

Compound Name8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide
PubChem CID163870311
Molecular FormulaC9H12N2O4S2
Molecular Weight276.34 g/mol
Exact Mass276.02
IUPAC Name8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide
SMILESCS(=O)(=O)N=C1C=CC=CC=CC1S(N)(=O)=O
InChIInChI=1S/C9H12N2O4S2/c1-16(12,13)11-8-6-4-2-3-5-7-9(8)17(10,14)15/h2-7,9H,1H3,(H2,10,14,15)
InChIKeyPKFLCVSEOLMKCQ-UHFFFAOYSA-N
XLogP-0.27
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide?
The IUPAC name of 8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide (CID 163870311) is 8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide.
What is the SMILES notation for 8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide?
The canonical SMILES for 8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide is CS(=O)(=O)N=C1C=CC=CC=CC1S(N)(=O)=O.
What is the InChIKey of 8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide?
The InChIKey is PKFLCVSEOLMKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S2/c1-16(12,13)11-8-6-4-2-3-5-7-9(8)17(10,14)15/h2-7,9H,1H3,(H2,10,14,15).
What are the key properties of 8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide?
8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide has a molecular weight of 276.34 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyliminocycloocta-2,4,6-triene-1-sulfonamide is sourced from PubChem (CID 163870311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).