1-(2-chloroacetyl)-N,N-dimethyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide

• ChemBase ID: 251973
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)CCl)CCC2)cc1)N(C)C
• Canonical SMILES: ClCC(=O)N1CCCc2c1ccc(c2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H17ClN2O3S/c1-15(2)20(18,19)11-5-6-12-10(8-11)4-3-7-16(12)13(17)9-14/h5-6,8H,3-4,7,9H2,1-2H3
• InChIKey: YPTPVOYNOCQADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-N,N-dimethyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide
• IUPAC Traditional name: 1-(2-chloroacetyl)-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
• Synonyms: 1-(chloroacetyl)-N,N-dimethyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide

Database IDs

• MDL Number: MFCD08729201
• PubChem SID: 164307883
• PubChem CID: 16227057

CALCULATED PROPERTIES

• Acid pKa: 16.777586
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1502061
• LogD (pH = 7.4): 1.1502061
• Log P: 1.1502061
• Molar Refractivity: 78.652 cm^3
• Polarizability: 30.859657 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.829

Product Information

• Purity: 95%