4-[(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)sulfonyl]aniline

• ChemBase ID: 26787
• Molecular Formular: C16H17FN2O2S
• Molecular Mass: 320.3817832
• Monoisotopic Mass: 320.09947701
• SMILES: S(=O)(=O)(N1c2c(cc(cc2)F)CCC1C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1C(C)CCc2c1ccc(c2)F
• InChI: InChI=1S/C16H17FN2O2S/c1-11-2-3-12-10-13(17)4-9-16(12)19(11)22(20,21)15-7-5-14(18)6-8-15/h4-11H,2-3,18H2,1H3
• InChIKey: RTZPTSSDADQAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline
• Synonyms: 4-[(6-Fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)sulfonyl]aniline

Database IDs

• MDL Number: MFCD06757626
• PubChem SID: 160990094
• PubChem CID: 16640523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.89916
• LogD (pH = 7.4): 2.8993924
• Log P: 2.8993952
• Molar Refractivity: 85.0331 cm^3
• Polarizability: 32.639656 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false