1-(3-amino-4-chlorobenzenesulfonyl)piperidin-4-ol

• ChemBase ID: 49165
• Molecular Formular: C11H15ClN2O3S
• Molecular Mass: 290.7664
• Monoisotopic Mass: 290.04919103
• SMILES: S(=O)(=O)(N1CCC(CC1)O)c1cc(c(cc1)Cl)N
• Canonical SMILES: OC1CCN(CC1)S(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C11H15ClN2O3S/c12-10-2-1-9(7-11(10)13)18(16,17)14-5-3-8(15)4-6-14/h1-2,7-8,15H,3-6,13H2
• InChIKey: ZOJIAUIYDHCSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-chlorobenzenesulfonyl)piperidin-4-ol
• IUPAC Traditional name: 1-(3-amino-4-chlorobenzenesulfonyl)piperidin-4-ol
• Synonyms: 1-[(3-Amino-4-chlorophenyl)sulfonyl]-4-piperidinol

Database IDs

• MDL Number: MFCD11118720
• PubChem SID: 162053928
• PubChem CID: 29048073

CALCULATED PROPERTIES

• Acid pKa: 15.1742735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11979078
• LogD (pH = 7.4): 0.11980682
• Log P: 0.119807035
• Molar Refractivity: 71.2388 cm^3
• Polarizability: 27.818375 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false