N,N,4-trimethyl-3-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)benzene-1-sulfonamide

• ChemBase ID: 231846
• Molecular Formular: C17H17N3O3S2
• Molecular Mass: 375.46518
• Monoisotopic Mass: 375.07113342
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(S(=O)(=O)N(C)C)ccc1C
• Canonical SMILES: Cc1ccc(cc1n1c(S)nc2c(c1=O)cccc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H17N3O3S2/c1-11-8-9-12(25(22,23)19(2)3)10-15(11)20-16(21)13-6-4-5-7-14(13)18-17(20)24/h4-10H,1-3H3,(H,18,24)
• InChIKey: VWGVJCBGYWJYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-3-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,N,4-trimethyl-3-(4-oxo-2-sulfanylquinazolin-3-yl)benzenesulfonamide
• Synonyms: 3-(2-Mercapto-4-oxo-4H-quinazolin-3-yl)-4,N,N-trimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD04610468
• PubChem SID: 164287756
• PubChem CID: 2453612

CALCULATED PROPERTIES

• Acid pKa: 5.8965135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.074617
• LogD (pH = 7.4): 2.2095516
• Log P: 3.2087908
• Molar Refractivity: 102.325 cm^3
• Polarizability: 38.580532 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.511

Product Information

• Purity: 95%