N-{[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl}-N-methyl-2-[2-(N-methyl4-methoxy-2,6-dimethylbenzenesulfonamido)ethoxy]acetamide

• ChemBase ID: 128062
• Molecular Formular: C25H34N4O5S
• Molecular Mass: 502.62626
• Monoisotopic Mass: 502.22499121
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
• Canonical SMILES: COc1cc(C)c(c(c1)C)S(=O)(=O)N(CCOCC(=O)N(Cc1ccc(cc1)C1=NCCN1)C)C
• InChI: InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)
• InChIKey: AMTQCENHQIDBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl}-N-methyl-2-[2-(N-methyl4-methoxy-2,6-dimethylbenzenesulfonamido)ethoxy]acetamide
• IUPAC Traditional name: N-{[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl}-N-methyl-2-[2-(N-methyl4-methoxy-2,6-dimethylbenzenesulfonamido)ethoxy]acetamide
• Synonyms: LF22-0542

Database IDs

• CAS Number: 633698-99-4
• PubChem SID: 162222378
• PubChem CID: 11953367
• Wikipedia Title: LF22-0542

CALCULATED PROPERTIES

• Acid pKa: 19.809301
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.4630299
• LogD (pH = 7.4): -0.0064807166
• Log P: 1.9419197
• Molar Refractivity: 136.8711 cm^3
• Polarizability: 52.70929 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false