1-hydroxy-N-methyl-1-phenyl-S-(thiophen-2-yl)propane-2-sulfonamido

• ChemBase ID: 230082
• Molecular Formular: C14H17NO3S2
• Molecular Mass: 311.41968
• Monoisotopic Mass: 311.06498541
• SMILES: S(=O)(=O)(N(C(C(c1ccccc1)O)C)C)c1sccc1
• Canonical SMILES: CC(N(S(=O)(=O)c1cccs1)C)C(c1ccccc1)O
• InChI: InChI=1S/C14H17NO3S2/c1-11(14(16)12-7-4-3-5-8-12)15(2)20(17,18)13-9-6-10-19-13/h3-11,14,16H,1-2H3
• InChIKey: AOUHEPNDKSJKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-N-methyl-1-phenyl-S-(thiophen-2-yl)propane-2-sulfonamido
• IUPAC Traditional name: 1-hydroxy-N-methyl-1-phenyl-S-(thiophen-2-yl)propane-2-sulfonamido
• Synonyms: Thiophene-2-sulfonic acid (2-hydroxy-1-methyl-2-phenyl-ethyl)-methyl-amide

Database IDs

• MDL Number: MFCD03152448
• PubChem SID: 164285992
• PubChem CID: 3704449

CALCULATED PROPERTIES

• Acid pKa: 13.832472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.48378
• LogD (pH = 7.4): 2.4837797
• Log P: 2.48378
• Molar Refractivity: 79.2689 cm^3
• Polarizability: 31.883657 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%