3-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)-5-methanesulfonamido-N-(propan-2-yl)benzamide

• ChemBase ID: 617646
• Molecular Formular: C27H32N4O3S
• Molecular Mass: 492.63298
• Monoisotopic Mass: 492.2195119
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CNCc1cc(C(=O)NC(C)C)cc(NS(=O)(=O)C)c1)CC
• Canonical SMILES: CCn1c2ccccc2c2c1ccc(c2)CNCc1cc(cc(c1)C(=O)NC(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C27H32N4O3S/c1-5-31-25-9-7-6-8-23(25)24-14-19(10-11-26(24)31)16-28-17-20-12-21(27(32)29-18(2)3)15-22(13-20)30-35(4,33)34/h6-15,18,28,30H,5,16-17H2,1-4H3,(H,29,32)
• InChIKey: QKJFVOWKMCJDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)-5-methanesulfonamido-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-({[(9-ethylcarbazol-3-yl)methyl]amino}methyl)-N-isopropyl-5-methanesulfonamidobenzamide
• Synonyms: 3-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)-N-isopropyl-5-[(methylsulfonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.092766
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5674818
• LogD (pH = 7.4): 2.2812023
• Log P: 2.8410537
• Molar Refractivity: 140.8038 cm^3
• Polarizability: 56.956856 Å^3
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.62
• LOG S: -5.94
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 6