2-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]benzenesulfonamido}-N-methylacetamide

• ChemBase ID: 399484
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(NCC(=O)NC)c1ccc(C(=O)N2C[C@@H]3[C@H](C2)CC=CC3)cc1
• Canonical SMILES: CNC(=O)CNS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H23N3O4S/c1-19-17(22)10-20-26(24,25)16-8-6-13(7-9-16)18(23)21-11-14-4-2-3-5-15(14)12-21/h2-3,6-9,14-15,20H,4-5,10-12H2,1H3,(H,19,22)/t14-,15+
• InChIKey: QYBMSNXXNOWNHU-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]benzenesulfonamido}-N-methylacetamide
• IUPAC Traditional name: 2-{4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzenesulfonamido}-N-methylacetamide
• Synonyms: N~2~-({4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]phenyl}sulfonyl)-N~1~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.863555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19487795
• LogD (pH = 7.4): 0.193574
• Log P: 0.19489473
• Molar Refractivity: 99.7885 cm^3
• Polarizability: 38.254936 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.45
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4