6-chloro-4-[(S)-cyclohexanesulfinyl]-3-propyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 5502
• Molecular Formular: C18H22ClNO2S
• Molecular Mass: 351.89078
• Monoisotopic Mass: 351.10597763
• SMILES: C1(CCCCC1)[S@](=O)c1c(c(=O)[nH]c2c1cc(cc2)Cl)CCC
• Canonical SMILES: CCCc1c(=O)[nH]c2c(c1[S@@](=O)C1CCCCC1)cc(cc2)Cl
• InChI: InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m0/s1
• InChIKey: QRBUGQMJMFAHKS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-[(S)-cyclohexanesulfinyl]-3-propyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-chloro-4-[(S)-cyclohexanesulfinyl]-3-propyl-1H-quinolin-2-one
• Synonyms: 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE

Database IDs

• PubChem SID: 99444340; 160968930
• PubChem CID: 46937101

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8729568
• LogD (pH = 7.4): 3.8729563
• Log P: 3.8729568
• Molar Refractivity: 98.8747 cm^3
• Polarizability: 37.470715 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.75
• LOG S: -3.97
• Solubility (Water): 3.74e-02 g/l

DETAILS

DrugBank - DB07869

Drug information: experimental