1-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydroquinolin-7-amine

• ChemBase ID: 118368
• Molecular Formular: C13H14N2O2S2
• Molecular Mass: 294.39246
• Monoisotopic Mass: 294.0496697
• SMILES: S(=O)(=O)(N1c2cc(N)ccc2CCC1)c1sccc1
• Canonical SMILES: Nc1ccc2c(c1)N(CCC2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C13H14N2O2S2/c14-11-6-5-10-3-1-7-15(12(10)9-11)19(16,17)13-4-2-8-18-13/h2,4-6,8-9H,1,3,7,14H2
• InChIKey: JZPXTYFWKIBCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydroquinolin-7-amine
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)-3,4-dihydro-2H-quinolin-7-amine
• Synonyms: 1-(2-thienylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-amine

Database IDs

• MDL Number: MFCD09261823
• PubChem SID: 162098629
• PubChem CID: 16642548

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2738943
• LogD (pH = 7.4): 2.2863946
• Log P: 2.2865562
• Molar Refractivity: 76.6636 cm^3
• Polarizability: 29.831453 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.532

Product Information

• Purity: 95+%