bis(4-methylbenzene-1-sulfonic acid) N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine hydrate

• ChemBase ID: 289383
• Molecular Formular: C43H44ClFN4O11S3
• Molecular Mass: 943.4760632
• Monoisotopic Mass: 942.18412715
• SMILES: O=S(=O)(CCNCc1ccc(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2)o1)C.O=S(=O)(c1ccc(C)cc1)O.O=S(=O)(c1ccc(C)cc1)O.O
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.O
• InChI: InChI=1S/C29H26ClFN4O4S.2C7H8O3S.H2O/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10);1H2
• InChIKey: XNRVGTHNYCNCFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-methylbenzene-1-sulfonic acid) N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine hydrate
• IUPAC Traditional name: lapatinib bis(toluenesulfonic acid) hydrate
• Synonyms: Lapatinib ditosylate hydrate

Database IDs

• CAS Number: 388082-78-8
• MDL Number: MFCD18904381
• PubChem SID: 180674914
• PubChem CID: 11557040

CALCULATED PROPERTIES

• Acid pKa: 15.986492
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9310408
• LogD (pH = 7.4): 4.425011
• Log P: 4.638509
• Molar Refractivity: 152.4172 cm^3
• Polarizability: 61.300476 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%