11-(4-aminobenzenesulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 113596
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: S(=O)(=O)(N1CC2c3n(c(=O)ccc3)CC(C1)C2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CC2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H19N3O3S/c18-14-4-6-15(7-5-14)24(22,23)19-9-12-8-13(11-19)16-2-1-3-17(21)20(16)10-12/h1-7,12-13H,8-11,18H2
• InChIKey: VGDNTYWCSGTKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(4-aminobenzenesulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: 11-(4-aminobenzenesulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: 3-[(4-Aminophenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2- a][1,5]diazocin-8-one

Database IDs

• PubChem SID: 162106900
• PubChem CID: 2770929

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.110408634
• LogD (pH = 7.4): 0.11072361
• Log P: 0.11072763
• Molar Refractivity: 94.9446 cm^3
• Polarizability: 35.562965 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.23

Product Information

• Purity: 95+%