4-{[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl}aniline

• ChemBase ID: 116769
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: S(=O)(=O)(N1C(c2cc(c(cc2)OC)OC)CCC1)c1ccc(N)cc1
• Canonical SMILES: COc1cc(ccc1OC)C1CCCN1S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C18H22N2O4S/c1-23-17-10-5-13(12-18(17)24-2)16-4-3-11-20(16)25(21,22)15-8-6-14(19)7-9-15/h5-10,12,16H,3-4,11,19H2,1-2H3
• InChIKey: XBTZUAAKEUEYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl}aniline
• IUPAC Traditional name: 4-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-ylsulfonyl]aniline
• Synonyms: (4-{[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl}phenyl)amine

Database IDs

• MDL Number: MFCD11986852
• PubChem SID: 162101762
• PubChem CID: 44116794

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0721226
• LogD (pH = 7.4): 2.0723944
• Log P: 2.072398
• Molar Refractivity: 97.4599 cm^3
• Polarizability: 38.019085 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.11974

Product Information

• Purity: 95+%