2-chloro-5-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)aniline

• ChemBase ID: 49174
• Molecular Formular: C15H15ClN2O2S
• Molecular Mass: 322.8098
• Monoisotopic Mass: 322.05427641
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc(c(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C15H15ClN2O2S/c16-13-8-7-12(10-14(13)17)21(19,20)18-9-3-5-11-4-1-2-6-15(11)18/h1-2,4,6-8,10H,3,5,9,17H2
• InChIKey: YVKXTRQXDBVQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)aniline
• IUPAC Traditional name: 2-chloro-5-(3,4-dihydro-2H-quinoline-1-sulfonyl)aniline
• Synonyms: 1-(3-Amino-4-chlorobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline; 2-Chloro-5-[3,4-dihydro-1(2H)-quinolinylsulfonyl]-aniline

Database IDs

• CAS Number: 847171-51-1
• MDL Number: MFCD08275687
• PubChem SID: 162053937
• PubChem CID: 23120041

CALCULATED PROPERTIES

• Acid pKa: 19.056755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.944146
• LogD (pH = 7.4): 2.9441628
• Log P: 2.944163
• Molar Refractivity: 85.2027 cm^3
• Polarizability: 33.013165 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

Product Information

• Purity: 95+%