N-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]pyrimidin-2-yl}benzenesulfonamide

• ChemBase ID: 375157
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: S(=O)(=O)(Nc1ncc(CN2[C@H]3[C@@H](CC2)CNC3)cn1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ncc(cn1)CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H21N5O2S/c23-25(24,15-4-2-1-3-5-15)21-17-19-8-13(9-20-17)12-22-7-6-14-10-18-11-16(14)22/h1-5,8-9,14,16,18H,6-7,10-12H2,(H,19,20,21)/t14-,16+/m0/s1
• InChIKey: RWUSCHAOACATOZ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]pyrimidin-2-yl}benzenesulfonamide
• IUPAC Traditional name: N-{5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]pyrimidin-2-yl}benzenesulfonamide
• Synonyms: N-{5-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylmethyl]pyrimidin-2-yl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8762946
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8865992
• LogD (pH = 7.4): -0.4510228
• Log P: -0.33823547
• Molar Refractivity: 96.019 cm^3
• Polarizability: 37.896126 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.04
• LOG S: -0.85
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4