2-{2-[3-(3-methylpiperazine-1-carbonyl)benzenesulfonamido]ethoxy}ethan-1-ol

• ChemBase ID: 465300
• Molecular Formular: C16H25N3O5S
• Molecular Mass: 371.4518
• Monoisotopic Mass: 371.15149192
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(NCC2)C)ccc1)NCCOCCO
• Canonical SMILES: OCCOCCNS(=O)(=O)c1cccc(c1)C(=O)N1CCNC(C1)C
• InChI: InChI=1S/C16H25N3O5S/c1-13-12-19(7-5-17-13)16(21)14-3-2-4-15(11-14)25(22,23)18-6-9-24-10-8-20/h2-4,11,13,17-18,20H,5-10,12H2,1H3
• InChIKey: QPLXXBFLDZKDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(3-methylpiperazine-1-carbonyl)benzenesulfonamido]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[3-(3-methylpiperazine-1-carbonyl)benzenesulfonamido]ethoxy}ethanol
• Synonyms: N-[2-(2-hydroxyethoxy)ethyl]-3-[(3-methylpiperazin-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.878916
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.105267
• LogD (pH = 7.4): -1.3808376
• Log P: -0.8367522
• Molar Refractivity: 94.4944 cm^3
• Polarizability: 37.20027 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.2
• LOG S: -2.19
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7