2-[2-(dimethylamino)acetyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 540017
• Molecular Formular: C18H24N4O3S2
• Molecular Mass: 408.53816
• Monoisotopic Mass: 408.12898265
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)CN(C)C)CCc2cc1
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)C
• InChI: InChI=1S/C18H24N4O3S2/c1-20(2)13-18(23)22-8-6-14-4-5-16(10-15(14)11-22)27(24,25)21(3)12-17-19-7-9-26-17/h4-5,7,9-10H,6,8,11-13H2,1-3H3
• InChIKey: PUPCFTKMVRKUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)acetyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[2-(dimethylamino)acetyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(N,N-dimethylglycyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4073535
• LogD (pH = 7.4): 0.22955014
• Log P: 0.5827392
• Molar Refractivity: 106.7098 cm^3
• Polarizability: 41.592278 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -4.01
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5