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

• ChemBase ID: 731225
• Molecular Formular: C15H19N3O4S3
• Molecular Mass: 401.52406
• Monoisotopic Mass: 401.0537691
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(S(=O)(=O)C)CCc2cc1
• Canonical SMILES: CN(S(=O)(=O)c1ccc2c(c1)CN(CC2)S(=O)(=O)C)Cc1nccs1
• InChI: InChI=1S/C15H19N3O4S3/c1-17(11-15-16-6-8-23-15)25(21,22)14-4-3-12-5-7-18(24(2,19)20)10-13(12)9-14/h3-4,6,8-9H,5,7,10-11H2,1-2H3
• InChIKey: ZFICVVKCZWLXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-methanesulfonyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-methyl-2-(methylsulfonyl)-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): 0.18609397
• LogD (pH = 7.4): 0.18627715
• Log P: 0.18627949
• Molar Refractivity: 96.8818 cm^3
• Polarizability: 38.720253 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -4.01
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 3