N-{4-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-sulfonyl]phenyl}acetamide

• ChemBase ID: 216426
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: S(=O)(=O)(N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C23H31N3O3S/c1-16(27)24-20-7-9-21(10-8-20)30(28,29)26-12-4-5-17-13-18-14-19(23(17)26)15-25-11-3-2-6-22(18)25/h7-10,13,18-19,22-23H,2-6,11-12,14-15H2,1H3,(H,24,27)/t18-,19-,22+,23+/m0/s1
• InChIKey: FXWWUJWKYUULRA-BZRIBIQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-sulfonyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-sulfonyl]phenyl}acetamide

Database IDs

• PubChem SID: 164272336
• PubChem CID: 16406767

CALCULATED PROPERTIES

• Acid pKa: 13.476785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0114039
• LogD (pH = 7.4): 0.64514655
• Log P: 2.1075945
• Molar Refractivity: 119.98 cm^3
• Polarizability: 46.47655 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds