(2R)-6-[(4-methoxybenzenesulfonyl)methyl]-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase ID: 153174
• Molecular Formular: C24H33NO3S
• Molecular Mass: 415.58872
• Monoisotopic Mass: 415.21811492
• SMILES: CCCN(CCC)[C@@H]1CCc2cc(ccc2C1)CS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: CCCN([C@@H]1CCc2c(C1)ccc(c2)CS(=O)(=O)c1ccc(cc1)OC)CCC
• InChI: InChI=1S/C24H33NO3S/c1-4-14-25(15-5-2)22-9-8-20-16-19(6-7-21(20)17-22)18-29(26,27)24-12-10-23(28-3)11-13-24/h6-7,10-13,16,22H,4-5,8-9,14-15,17-18H2,1-3H3/t22-/m1/s1
• InChIKey: HUXFXXWYIRBVJR-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-6-[(4-methoxybenzenesulfonyl)methyl]-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC Traditional name: (2R)-6-[(4-methoxybenzenesulfonyl)methyl]-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
• Synonyms: (+)-(2R)-1,2,3,4-Tetrahydro-6-[[(4-methoxyphenyl)sulfonyl]methyl]-N,N-dipropyl-2-naphthalenamine; GR 218231

Database IDs

• CAS Number: 175442-95-2
• MDL Number: MFCD00944952
• PubChem SID: 162247313; 24724497
• PubChem CID: 5312124

CALCULATED PROPERTIES

• Acid pKa: 18.657133
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7262377
• LogD (pH = 7.4): 3.1270118
• Log P: 5.0654883
• Molar Refractivity: 120.4781 cm^3
• Polarizability: 47.475334 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble ~24 mg/mL at 60 °C
• Apperance: tan solid

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C24H33NO3S

DETAILS

Sigma Aldrich - G9168

Biochem/physiol Actions
Selective D3 dopamine receptor antagonist.
Legal Information
Sold for research purposes under agreement with Glaxo-Smith-Kline