2-(4-methylpiperazin-1-yl)-5-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 233712
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCN(CC2)C)cc1)N
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H24N4O3S/c1-17-4-6-18(7-5-17)15-3-2-13(12-14(15)16)23(20,21)19-8-10-22-11-9-19/h2-3,12H,4-11,16H2,1H3
• InChIKey: XNGVDJKFWJAKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-5-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-5-(morpholine-4-sulfonyl)aniline
• Synonyms: 2-(4-methylpiperazin-1-yl)-5-(morpholin-4-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD04620318
• PubChem SID: 164289622
• PubChem CID: 3671622

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0971549
• LogD (pH = 7.4): -0.44348192
• Log P: -0.06563425
• Molar Refractivity: 92.2629 cm^3
• Polarizability: 35.25039 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.032

Product Information

• Purity: 95%