3-(azetidine-1-carbonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 749546
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C18H28N4O3S/c1-20-11-13-21(14-12-20)8-3-7-19-26(24,25)17-6-2-5-16(15-17)18(23)22-9-4-10-22/h2,5-6,15,19H,3-4,7-14H2,1H3
• InChIKey: BYUXKOPUNMPXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.892059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7831376
• LogD (pH = 7.4): -1.0113204
• Log P: -0.20600612
• Molar Refractivity: 103.8154 cm^3
• Polarizability: 40.302307 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -2.57
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6