ethyl 3-[N-(furan-2-ylmethyl)3,4-dimethoxybenzenesulfonamido]propanoate

• ChemBase ID: 82936
• Molecular Formular: C18H23NO7S
• Molecular Mass: 397.44272
• Monoisotopic Mass: 397.11952308
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)OC)N(Cc1ccco1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN(S(=O)(=O)c1ccc(c(c1)OC)OC)Cc1ccco1
• InChI: InChI=1S/C18H23NO7S/c1-4-25-18(20)9-10-19(13-14-6-5-11-26-14)27(21,22)15-7-8-16(23-2)17(12-15)24-3/h5-8,11-12H,4,9-10,13H2,1-3H3
• InChIKey: UGQKTNWJBOAJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[N-(furan-2-ylmethyl)3,4-dimethoxybenzenesulfonamido]propanoate
• IUPAC Traditional name: ethyl 3-[N-(furan-2-ylmethyl)3,4-dimethoxybenzenesulfonamido]propanoate
• Synonyms: ethyl 3-[[(3,4-dimethoxyphenyl)sulphonyl](2-furylmethyl)amino]propanoate

Database IDs

• MDL Number: MFCD01570529
• PubChem SID: 162070055
• PubChem CID: 2779331

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.713704
• LogD (pH = 7.4): 1.713704
• Log P: 1.713704
• Molar Refractivity: 98.2409 cm^3
• Polarizability: 39.019814 Å^3
• Polar Surface Area: 95.28 Å^2
• Rotatable Bonds: 10