2-[(4-aminophenyl)sulfanyl]-N-(2H-1,3-benzodioxol-5-ylmethyl)propanamide

• ChemBase ID: 36115
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: C(=O)(NCc1cc2c(OCO2)cc1)C(Sc1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)SC(C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H18N2O3S/c1-11(23-14-5-3-13(18)4-6-14)17(20)19-9-12-2-7-15-16(8-12)22-10-21-15/h2-8,11H,9-10,18H2,1H3,(H,19,20)
• InChIKey: DFVFIUHIUZRTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(2H-1,3-benzodioxol-5-ylmethyl)propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(2H-1,3-benzodioxol-5-ylmethyl)propanamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-(1,3-benzodioxol-5-ylmethyl)propanamide

Database IDs

• MDL Number: MFCD09561330
• PubChem SID: 160999422
• PubChem CID: 20182233

CALCULATED PROPERTIES

• Acid pKa: 14.914381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.242903
• LogD (pH = 7.4): 2.2720065
• Log P: 2.2723906
• Molar Refractivity: 91.3418 cm^3
• Polarizability: 35.142952 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false