N-propyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide

• ChemBase ID: 270113
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(c1cc2c(NCCC2)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C12H18N2O2S/c1-2-7-14-17(15,16)11-5-6-12-10(9-11)4-3-8-13-12/h5-6,9,13-14H,2-4,7-8H2,1H3
• InChIKey: ZFXQLPZLRZAWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide
• IUPAC Traditional name: N-propyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide
• Synonyms: N-propyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide

Database IDs

• MDL Number: MFCD11189656
• PubChem SID: 164326023
• PubChem CID: 17608921

CALCULATED PROPERTIES

• Acid pKa: 10.942134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6376042
• LogD (pH = 7.4): 1.6393837
• Log P: 1.6395183
• Molar Refractivity: 70.4896 cm^3
• Polarizability: 26.98935 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.4

Product Information

• Purity: 95%