1-(4-methylbenzenesulfonyl)-1H-indol-5-amine hydrochloride

• ChemBase ID: 91872
• Molecular Formular: C15H15ClN2O2S
• Molecular Mass: 322.8098
• Monoisotopic Mass: 322.05427641
• SMILES: n1(c2c(cc(cc2)N)cc1)S(=O)(=O)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc2c1ccc(c2)N.Cl
• InChI: InChI=1S/C15H14N2O2S.ClH/c1-11-2-5-14(6-3-11)20(18,19)17-9-8-12-10-13(16)4-7-15(12)17;/h2-10H,16H2,1H3;1H
• InChIKey: QDAYOPYCSJZIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-1H-indol-5-amine hydrochloride
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)indol-5-amine hydrochloride
• Synonyms: 5-Amino-1-[(4-methylphenyl)sulphonyl]-1H-indole hydrochloride, tech.

Database IDs

• CAS Number: 306937-24-6
• MDL Number: MFCD02259420
• PubChem SID: 162078570
• PubChem CID: 24229792

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6831434
• LogD (pH = 7.4): 2.6858428
• Log P: 2.6858773
• Molar Refractivity: 79.9064 cm^3
• Polarizability: 32.156723 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-244°C

Safety Information

• Storage Warning: Irritant