3-[2-(methylsulfanyl)ethyl]-7-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 232542
• Molecular Formular: C15H21N3O4S2
• Molecular Mass: 371.47494
• Monoisotopic Mass: 371.09734817
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2NC(=O)C(Nc2cc1)CCSC
• Canonical SMILES: CSCCC1Nc2ccc(cc2NC1=O)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H21N3O4S2/c1-23-9-4-13-15(19)17-14-10-11(2-3-12(14)16-13)24(20,21)18-5-7-22-8-6-18/h2-3,10,13,16H,4-9H2,1H3,(H,17,19)
• InChIKey: VFHKSFCDPODZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methylsulfanyl)ethyl]-7-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 3-[2-(methylsulfanyl)ethyl]-7-(morpholine-4-sulfonyl)-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 3-[2-(methylthio)ethyl]-7-(morpholin-4-ylsulfonyl)-3,4-dihydroquinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD04617226
• PubChem SID: 164288452
• PubChem CID: 4658044

CALCULATED PROPERTIES

• Acid pKa: 12.239541
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44013834
• LogD (pH = 7.4): 0.44013244
• Log P: 0.4401384
• Molar Refractivity: 97.1641 cm^3
• Polarizability: 36.886124 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.916

Product Information

• Purity: 95%