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

• ChemBase ID: 129395
• Molecular Formular: C18H22IN3O3S
• Molecular Mass: 487.35505
• Monoisotopic Mass: 487.04266058
• SMILES: C1CN(C)CCN1c1cc(ccc1OC)NS(=O)(=O)c1ccc(I)cc1
• Canonical SMILES: COc1ccc(cc1N1CCN(CC1)C)NS(=O)(=O)c1ccc(cc1)I
• InChI: InChI=1S/C18H22IN3O3S/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
• InChIKey: BDHMSYNBSBZCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
• Synonyms: SB-258,585

Database IDs

• CAS Number: 209480-63-7
• PubChem SID: 162223689
• PubChem CID: 3248571
• CHEMBL: 60264
• Wikipedia Title: SB-258,585

CALCULATED PROPERTIES

• 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: true
• Acid pKa: 8.11203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2226796
• LogD (pH = 7.4): 2.7660282