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

• ChemBase ID: 49172
• Molecular Formular: C15H15ClN2O2S
• Molecular Mass: 322.8098
• Monoisotopic Mass: 322.05427641
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)c1cc(c(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H15ClN2O2S/c16-14-6-5-13(9-15(14)17)21(19,20)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10,17H2
• InChIKey: PHNKUDLPEQAOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)aniline
• IUPAC Traditional name: 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)aniline
• Synonyms: 2-Chloro-5-[3,4-dihydro-2(1H)-isoquinolinylsulfonyl]aniline

Database IDs

• MDL Number: MFCD13361213
• PubChem SID: 162053935
• PubChem CID: 23120283

CALCULATED PROPERTIES

• Acid pKa: 19.072775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5660915
• LogD (pH = 7.4): 2.566109
• Log P: 2.5661092
• Molar Refractivity: 85.4367 cm^3
• Polarizability: 33.01698 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