2-chloro-1-[6-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one

• ChemBase ID: 251972
• Molecular Formular: C15H19ClN2O3S
• Molecular Mass: 342.84096
• Monoisotopic Mass: 342.08049116
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2c(N(C(=O)CCl)CCC2)cc1
• Canonical SMILES: ClCC(=O)N1CCCc2c1ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H19ClN2O3S/c16-11-15(19)18-9-3-4-12-10-13(5-6-14(12)18)22(20,21)17-7-1-2-8-17/h5-6,10H,1-4,7-9,11H2
• InChIKey: BTCDUTBHRGKFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[6-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-6-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09802015
• PubChem SID: 164307882
• PubChem CID: 25323321

CALCULATED PROPERTIES

• Acid pKa: 16.777575
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5560036
• LogD (pH = 7.4): 1.5560036
• Log P: 1.5560036
• Molar Refractivity: 86.193 cm^3
• Polarizability: 33.804333 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%