2-methoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]aniline

• ChemBase ID: 250391
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C12H19N3O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-12(18-2)11(13)9-10/h3-4,9H,5-8,13H2,1-2H3
• InChIKey: CAUYGLGWHNNDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 2-methoxy-5-(4-methylpiperazin-1-ylsulfonyl)aniline
• Synonyms: 2-methoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]aniline

Database IDs

• MDL Number: MFCD07346330
• PubChem SID: 164306301
• PubChem CID: 7064018

CALCULATED PROPERTIES

• Acid pKa: 19.960058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7861877
• LogD (pH = 7.4): -0.1327009
• Log P: -0.11284892
• Molar Refractivity: 75.223 cm^3
• Polarizability: 29.298168 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.232

Product Information

• Purity: 95%