methyl 6-[(benzylsulfamoyl)amino]-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 424945
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(Nc1cc2c(N(C(=O)OC)CCC2)cc1)NCc1ccccc1
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-25-18(22)21-11-5-8-15-12-16(9-10-17(15)21)20-26(23,24)19-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,19-20H,5,8,11,13H2,1H3
• InChIKey: YQXFHJPAPDHMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(benzylsulfamoyl)amino]-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: methyl 6-[(benzylsulfamoyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: methyl 6-{[(benzylamino)sulfonyl]amino}-3,4-dihydroquinoline-1(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.237896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0439973
• LogD (pH = 7.4): 2.043446
• Log P: 2.0440044
• Molar Refractivity: 98.5383 cm^3
• Polarizability: 38.973392 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -4.54
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4