2-{4-[(5-methoxythiophen-2-yl)sulfonyl]piperazin-1-yl}acetonitrile

• ChemBase ID: 239941
• Molecular Formular: C11H15N3O3S2
• Molecular Mass: 301.3851
• Monoisotopic Mass: 301.05548336
• SMILES: S(=O)(=O)(c1sc(cc1)OC)N1CCN(CC1)CC#N
• Canonical SMILES: COc1ccc(s1)S(=O)(=O)N1CCN(CC1)CC#N
• InChI: InChI=1S/C11H15N3O3S2/c1-17-10-2-3-11(18-10)19(15,16)14-8-6-13(5-4-12)7-9-14/h2-3H,5-9H2,1H3
• InChIKey: GQKVSXYTXPQNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-methoxythiophen-2-yl)sulfonyl]piperazin-1-yl}acetonitrile
• IUPAC Traditional name: 2-[4-(5-methoxythiophen-2-ylsulfonyl)piperazin-1-yl]acetonitrile
• Synonyms: 2-{4-[(5-methoxythiophen-2-yl)sulfonyl]piperazin-1-yl}acetonitrile

Database IDs

• MDL Number: MFCD09959864
• PubChem SID: 164295851
• PubChem CID: 46741275

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.36431286
• LogD (pH = 7.4): 0.36444145
• Log P: 0.3644431
• Molar Refractivity: 71.0121 cm^3
• Polarizability: 28.628914 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.154

Product Information

• Purity: 95%