2-{[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl}ethan-1-amine; oxalic acid

• ChemBase ID: 123571
• Molecular Formular: C15H23N3O7S
• Molecular Mass: 389.42402
• Monoisotopic Mass: 389.12567109
• SMILES: S(=O)(=O)(N1CCN(c2ccc(cc2)OC)CC1)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCS(=O)(=O)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H21N3O3S.C2H2O4/c1-19-13-4-2-12(3-5-13)15-7-9-16(10-8-15)20(17,18)11-6-14;3-1(4)2(5)6/h2-5H,6-11,14H2,1H3;(H,3,4)(H,5,6)
• InChIKey: CAPXRILOLHJSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl}ethan-1-amine; oxalic acid
• IUPAC Traditional name: 2-[4-(4-methoxyphenyl)piperazin-1-ylsulfonyl]ethanamine; oxalic acid
• Synonyms: 2-((4-(4-methoxyphenyl)piperazin-1-yl)sulfonyl)ethanamine oxalate

Database IDs

• PubChem SID: 162217924
• PubChem CID: 51051890

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8424332
• LogD (pH = 7.4): -1.2344675
• Log P: -0.15212345
• Molar Refractivity: 78.9457 cm^3
• Polarizability: 31.16731 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2