N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamide

• ChemBase ID: 225911
• Molecular Formular: C22H22ClN3O3S
• Molecular Mass: 443.94638
• Monoisotopic Mass: 443.10704026
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCSc1ccc(Cl)cc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClN3O3S/c23-15-7-9-16(10-8-15)30-13-11-24-20(27)14-26-18-5-2-1-4-17(18)21(28)25-12-3-6-19(25)22(26)29/h1-2,4-5,7-10,19H,3,6,11-14H2,(H,24,27)/t19-/m0/s1
• InChIKey: YOTHXHPXAYWXQQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

Database IDs

• PubChem SID: 164281821
• PubChem CID: 71691919

CALCULATED PROPERTIES

• Acid pKa: 14.248846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3611114
• LogD (pH = 7.4): 2.3611114
• Log P: 2.3611114
• Molar Refractivity: 118.2953 cm^3
• Polarizability: 45.218864 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds