6-(4-methylbenzenesulfonyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

• ChemBase ID: 223421
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: S(=O)(=O)(N1C2c3n(c4c(c3CC1)cccc4)C(=O)CC2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCc2c3C1CCC(=O)n3c1c2cccc1
• InChI: InChI=1S/C21H20N2O3S/c1-14-6-8-15(9-7-14)27(25,26)22-13-12-17-16-4-2-3-5-18(16)23-20(24)11-10-19(22)21(17)23/h2-9,19H,10-13H2,1H3
• InChIKey: VTSITMBQOYZOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylbenzenesulfonyl)-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-2-one
• IUPAC Traditional name: 6-(4-methylbenzenesulfonyl)-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-2-one

Database IDs

• PubChem SID: 164279331
• PubChem CID: 43837472

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.929754
• LogD (pH = 7.4): 2.929754
• Log P: 2.929754
• Molar Refractivity: 103.7725 cm^3
• Polarizability: 41.800774 Å^3
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds