N,N,1-triethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

• ChemBase ID: 230655
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: S(=O)(=O)(c1cc2NC(=O)CN(c2cc1)CC)N(CC)CC
• Canonical SMILES: CCN1CC(=O)Nc2c1ccc(c2)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C14H21N3O3S/c1-4-16-10-14(18)15-12-9-11(7-8-13(12)16)21(19,20)17(5-2)6-3/h7-9H,4-6,10H2,1-3H3,(H,15,18)
• InChIKey: WKZPJIIXBPWJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,1-triethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
• IUPAC Traditional name: N,N,1-triethyl-3-oxo-2,4-dihydroquinoxaline-6-sulfonamide
• Synonyms: 1-Ethyl-3-oxo-1,2,3,4-tetrahydro-quinoxaline-6-sulfonic acid diethylamide

Database IDs

• MDL Number: MFCD02725137
• PubChem SID: 164286565
• PubChem CID: 3810872

CALCULATED PROPERTIES

• Acid pKa: 12.624694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1441358
• LogD (pH = 7.4): 1.1441333
• Log P: 1.1441358
• Molar Refractivity: 84.9876 cm^3
• Polarizability: 31.975689 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.578

Product Information

• Purity: 95%