3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide

• ChemBase ID: 3762
• Molecular Formular: C19H17Br2NO5S
• Molecular Mass: 531.21498
• Monoisotopic Mass: 528.91941765
• SMILES: CCc1c(C(=O)c2cc(Br)c(O)c(Br)c2)c2c(o1)cc(cc2)S(=O)(=O)N(C)C
• Canonical SMILES: CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3
• InChIKey: FEYGJZKVMASWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide
• IUPAC Traditional name: 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide
• Synonyms: 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide

Database IDs

• PubChem SID: 46505818; 160967200
• PubChem CID: 448660

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.1105084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.072208
• LogD (pH = 7.4): 2.7387528
• Log P: 4.6011286
• Molar Refractivity: 114.3261 cm^3
• Polarizability: 45.26651 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.45
• LOG S: -4.61
• Solubility (Water): 1.29e-02 g/l

DETAILS

DrugBank - DB04142

Drug information: experimental