2-methoxy-5-(pyrrolidine-1-sulfonyl)aniline

• ChemBase ID: 28586
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)N1CCCC1
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H16N2O3S/c1-16-11-5-4-9(8-10(11)12)17(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3
• InChIKey: QXQAVWWMHBVRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(pyrrolidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-methoxy-5-(pyrrolidine-1-sulfonyl)aniline
• Synonyms: 2-Methoxy-5-(pyrrolidin-1-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD09881066
• PubChem SID: 160991893
• PubChem CID: 17608950

CALCULATED PROPERTIES

• Acid pKa: 19.96068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4454657
• LogD (pH = 7.4): 0.44582438
• Log P: 0.44582897
• Molar Refractivity: 66.7139 cm^3
• Polarizability: 25.936165 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false