N-{3-[(2S)-9-oxo-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-17-yl]propyl}propane-2-sulfonamide

• ChemBase ID: 1734
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: c1cc2c(cc1)c1c(n2CCCNS(=O)(=O)C(C)C)[C@H]2N(CC1=O)CCCC2
• Canonical SMILES: O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)C(C)C
• InChI: InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1
• InChIKey: LICJTIDRHJECTD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2S)-9-oxo-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-17-yl]propyl}propane-2-sulfonamide
• IUPAC Traditional name: N-{3-[(2S)-9-oxo-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-17-yl]propyl}propane-2-sulfonamide
• Synonyms: N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide

Database IDs

• PubChem SID: 160965190; 46506782
• PubChem CID: 11987780

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.914943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.972989
• LogD (pH = 7.4): 1.9807031
• Log P: 1.9808142
• Molar Refractivity: 111.3923 cm^3
• Polarizability: 44.90225 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.3
• LOG S: -3.15
• Solubility (Water): 2.88e-01 g/l

DETAILS

DrugBank - DB01967

Drug information: experimental