3-methoxy-4-(pyrrolidine-1-sulfonyl)aniline

• ChemBase ID: 275666
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)OC)N1CCCC1
• Canonical SMILES: COc1cc(N)ccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H16N2O3S/c1-16-10-8-9(12)4-5-11(10)17(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3
• InChIKey: XRZOUTGLXOIFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(pyrrolidine-1-sulfonyl)aniline
• IUPAC Traditional name: 3-methoxy-4-(pyrrolidine-1-sulfonyl)aniline
• Synonyms: 3-methoxy-4-(pyrrolidine-1-sulfonyl)aniline

Database IDs

• MDL Number: MFCD11621357
• PubChem SID: 164331576
• PubChem CID: 43256820

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4456648
• LogD (pH = 7.4): 0.4458269
• Log P: 0.44582897
• Molar Refractivity: 66.7139 cm^3
• Polarizability: 25.937574 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%