N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 346993
• Molecular Formular: C19H25N3O3S2
• Molecular Mass: 407.5501
• Monoisotopic Mass: 407.13373368
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)CC(C)C)CCc2cc1
• Canonical SMILES: CC(CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)C
• InChI: InChI=1S/C19H25N3O3S2/c1-14(2)10-19(23)22-8-6-15-4-5-17(11-16(15)12-22)27(24,25)21(3)13-18-20-7-9-26-18/h4-5,7,9,11,14H,6,8,10,12-13H2,1-3H3
• InChIKey: RXLRSXQIIIUHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1231787
• LogD (pH = 7.4): 2.123362
• Log P: 2.1233642
• Molar Refractivity: 107.0573 cm^3
• Polarizability: 41.896492 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -5.17
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5