2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase ID: 533203
• Molecular Formular: C14H21N3O3S2
• Molecular Mass: 343.46484
• Monoisotopic Mass: 343.10243355
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C14H21N3O3S2/c1-10-4-2-3-6-17(10)11-8-16(9-11)14(18)13-12(5-7-21-13)22(15,19)20/h5,7,10-11H,2-4,6,8-9H2,1H3,(H2,15,19,20)
• InChIKey: QQEDTDCYCKVRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}thiophene-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52754265
• LogD (pH = 7.4): 0.81406957
• Log P: 0.9639782
• Molar Refractivity: 86.2587 cm^3
• Polarizability: 33.862316 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.19
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3