7-(morpholine-4-sulfonyl)-3-(propan-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 233719
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2NC(=O)C(Nc2cc1)C(C)C
• Canonical SMILES: CC(C1Nc2ccc(cc2NC1=O)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C15H21N3O4S/c1-10(2)14-15(19)17-13-9-11(3-4-12(13)16-14)23(20,21)18-5-7-22-8-6-18/h3-4,9-10,14,16H,5-8H2,1-2H3,(H,17,19)
• InChIKey: DPWJRIASYIFDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(morpholine-4-sulfonyl)-3-(propan-2-yl)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 3-isopropyl-7-(morpholine-4-sulfonyl)-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 3-isopropyl-7-(morpholin-4-ylsulfonyl)-3,4-dihydroquinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD04618156
• PubChem SID: 164289629
• PubChem CID: 3687255

CALCULATED PROPERTIES

• Acid pKa: 12.195539
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.67620516
• LogD (pH = 7.4): 0.67619866
• Log P: 0.6762052
• Molar Refractivity: 89.071 cm^3
• Polarizability: 33.821213 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%