2-[(4-benzylpiperazin-1-yl)sulfonyl]ethan-1-amine; oxalic acid

• ChemBase ID: 123890
• Molecular Formular: C15H23N3O6S
• Molecular Mass: 373.42462
• Monoisotopic Mass: 373.13075647
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCS(=O)(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H21N3O2S.C2H2O4/c14-6-11-19(17,18)16-9-7-15(8-10-16)12-13-4-2-1-3-5-13;3-1(4)2(5)6/h1-5H,6-12,14H2;(H,3,4)(H,5,6)
• InChIKey: NFCIVPOXJQCIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218243
• PubChem CID: 51051920

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7755969
• LogD (pH = 7.4): -1.2823255
• Log P: -0.16109928
• Molar Refractivity: 76.5966 cm^3
• Polarizability: 30.850761 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2