4-{[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]sulfonyl}aniline

• ChemBase ID: 117389
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: S(=O)(=O)(N1CCC(c2nc3c([nH]2)cccc3)CC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4O2S/c19-14-5-7-15(8-6-14)25(23,24)22-11-9-13(10-12-22)18-20-16-3-1-2-4-17(16)21-18/h1-8,13H,9-12,19H2,(H,20,21)
• InChIKey: NBSFLAWVOVWSCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]sulfonyl}aniline
• IUPAC Traditional name: 4-[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-ylsulfonyl]aniline
• Synonyms: (4-{[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl}phenyl)amine

Database IDs

• MDL Number: MFCD09904961
• PubChem SID: 162102136
• PubChem CID: 20983594

CALCULATED PROPERTIES

• Polarizability: 39.124718 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.755296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6682514
• LogD (pH = 7.4): 1.8732778
• Log P: 1.8767278
• Molar Refractivity: 97.8571 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.661

Product Information

• Purity: 95+%