4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperazine-1-sulfonamide

• ChemBase ID: 403249
• Molecular Formular: C13H17ClN4O3S
• Molecular Mass: 344.81708
• Monoisotopic Mass: 344.0709891
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2Nc3c(C2)cc(cc3)Cl)CC1)N
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C13H17ClN4O3S/c14-10-1-2-11-9(7-10)8-12(16-11)13(19)17-3-5-18(6-4-17)22(15,20)21/h1-2,7,12,16H,3-6,8H2,(H2,15,20,21)
• InChIKey: ODDQJVQLQATDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperazine-1-sulfonamide
• IUPAC Traditional name: 4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperazine-1-sulfonamide
• Synonyms: 4-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46670872
• LogD (pH = 7.4): -0.4667325
• Log P: -0.46669543
• Molar Refractivity: 84.5087 cm^3
• Polarizability: 32.92324 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.78
• LOG S: -2.36
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 1