3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 752998
• Molecular Formular: C27H31N3O5S
• Molecular Mass: 509.61714
• Monoisotopic Mass: 509.19844211
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](c2ccccc2)C)cc(c1)NCc1cc2c(OCCO2)cc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)C(=O)N[C@H](c1ccccc1)C)C
• InChI: InChI=1S/C27H31N3O5S/c1-18(2)30-36(32,33)24-15-22(27(31)29-19(3)21-7-5-4-6-8-21)14-23(16-24)28-17-20-9-10-25-26(13-20)35-12-11-34-25/h4-10,13-16,18-19,28,30H,11-12,17H2,1-3H3,(H,29,31)/t19-/m0/s1
• InChIKey: VDYPZWXFSSCJSI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(isopropylsulfamoyl)-N-[(1S)-1-phenylethyl]benzamide
• Synonyms: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-[(isopropylamino)sulfonyl]-N-[(1S)-1-phenylethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939214
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.5019803
• LogD (pH = 7.4): 3.5009727
• Log P: 3.502084
• Molar Refractivity: 141.0503 cm^3
• Polarizability: 54.12086 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.3
• LOG S: -6.6
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 7