4-[(4-benzylpiperidin-1-yl)sulfonyl]aniline

• ChemBase ID: 234629
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: S(=O)(=O)(N1CCC(Cc2ccccc2)CC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O2S/c19-17-6-8-18(9-7-17)23(21,22)20-12-10-16(11-13-20)14-15-4-2-1-3-5-15/h1-9,16H,10-14,19H2
• InChIKey: GSWWKMKEEYPCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-benzylpiperidin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 4-(4-benzylpiperidin-1-ylsulfonyl)aniline
• Synonyms: 4-[(4-benzylpiperidin-1-yl)sulfonyl]aniline

Database IDs

• MDL Number: MFCD06255178
• PubChem SID: 164290539
• PubChem CID: 2115228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9131541
• LogD (pH = 7.4): 2.9134567
• Log P: 2.9134607
• Molar Refractivity: 94.0963 cm^3
• Polarizability: 36.575867 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 3.74

Product Information

• Purity: 95%