4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzene-1-sulfonamide dihydrochloride

• ChemBase ID: 154240
• Molecular Formular: C18H24Cl2IN3O3S
• Molecular Mass: 560.27693
• Monoisotopic Mass: 558.996016
• SMILES: CN1CCN(CC1)c1cc(ccc1OC)NS(=O)(=O)c1ccc(cc1)I.Cl.Cl
• Canonical SMILES: COc1ccc(cc1N1CCN(CC1)C)NS(=O)(=O)c1ccc(cc1)I.Cl.Cl
• InChI: InChI=1S/C18H22IN3O3S.2ClH/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16;;/h3-8,13,20H,9-12H2,1-2H3;2*1H
• InChIKey: QDYGVTFRTVLFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzene-1-sulfonamide dihydrochloride
• IUPAC Traditional name: 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide dihydrochloride
• Synonyms: 4-Iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzene-sulfonamide; SB-258585 dihydrochloride

Database IDs

• MDL Number: MFCD06201856
• PubChem SID: 162248379
• PubChem CID: 45073486

CALCULATED PROPERTIES

• Acid pKa: 8.11203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2226796
• LogD (pH = 7.4): 2.7660282
• Log P: 2.8231537
• Molar Refractivity: 113.1946 cm^3
• Polarizability: 43.96023 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white to beige powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Description: Store under nitrogen; package with desiccants at 4°C
• Empirical Formula (Hill Notation): C18H22N3O3SI · 2HCl

DETAILS

Sigma Aldrich - S1194

Biochem/physiol Actions
5-HT6 serotonin receptor antagonist.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline