3-(3-ethylpiperazine-1-carbonyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 714872
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(NCC2)CC)c(cc1)OC)N
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1cc(ccc1OC)S(=O)(=O)N
• InChI: InChI=1S/C14H21N3O4S/c1-3-10-9-17(7-6-16-10)14(18)12-8-11(22(15,19)20)4-5-13(12)21-2/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H2,15,19,20)
• InChIKey: XPVXXLMQDXMRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethylpiperazine-1-carbonyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-(3-ethylpiperazine-1-carbonyl)-4-methoxybenzenesulfonamide
• Synonyms: 3-[(3-ethylpiperazin-1-yl)carbonyl]-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.233979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3369691
• LogD (pH = 7.4): -0.60348266
• Log P: 0.12276681
• Molar Refractivity: 83.2491 cm^3
• Polarizability: 32.864082 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.11
• LOG S: -2.8
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4