N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-chlorobenzenesulfonamido)butanamide

• ChemBase ID: 221896
• Molecular Formular: C20H30ClN3O3S
• Molecular Mass: 427.9885
• Monoisotopic Mass: 427.16964052
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(NC[C@@H]1CCCN2[C@@H]1CCCC2)CCCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H30ClN3O3S/c21-17-8-10-18(11-9-17)28(26,27)23-12-3-7-20(25)22-15-16-5-4-14-24-13-2-1-6-19(16)24/h8-11,16,19,23H,1-7,12-15H2,(H,22,25)/t16-,19+/m0/s1
• InChIKey: OHJDMSVVJURXPW-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-chlorobenzenesulfonamido)butanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-chlorobenzenesulfonamido)butanamide

Database IDs

• PubChem SID: 164277806
• PubChem CID: 29148532

CALCULATED PROPERTIES

• Acid pKa: 9.85787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1033646
• LogD (pH = 7.4): 0.22330509
• Log P: 1.7453481
• Molar Refractivity: 112.1578 cm^3
• Polarizability: 44.56301 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds