4-[2-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 232568
• Molecular Formular: C16H15N3O3S2
• Molecular Mass: 361.4386
• Monoisotopic Mass: 361.05548336
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H15N3O3S2/c17-24(21,22)12-7-5-11(6-8-12)9-10-19-15(20)13-3-1-2-4-14(13)18-16(19)23/h1-8H,9-10H2,(H,18,23)(H2,17,21,22)
• InChIKey: RRKOCVFNZHNPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(4-oxo-2-sulfanylquinazolin-3-yl)ethyl]benzenesulfonamide
• Synonyms: 4-[2-(2-mercapto-4-oxoquinazolin-3(4H)-yl)ethyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD04615273
• PubChem SID: 164288478
• PubChem CID: 2470552

CALCULATED PROPERTIES

• Acid pKa: 6.2715573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5422633
• LogD (pH = 7.4): 1.7378422
• Log P: 2.603193
• Molar Refractivity: 97.0804 cm^3
• Polarizability: 36.641487 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 1.606

Product Information

• Purity: 95%