2-(3-methoxyphenyl)-1,1-dioxo-2H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

• ChemBase ID: 3963
• Molecular Formular: C13H12N2O5S3
• Molecular Mass: 372.43978
• Monoisotopic Mass: 371.99083449
• SMILES: c1(S(=O)(=O)N)cc2C=CN(c3cccc(OC)c3)S(=O)(=O)c2s1
• Canonical SMILES: COc1cccc(c1)N1C=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N
• InChI: InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)
• InChIKey: FBBLOSCXOZYUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1,1-dioxo-2H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1,1-dioxo-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
• Synonyms: AL6528

Database IDs

• PubChem SID: 46507222; 160967398
• PubChem CID: 1514

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.144685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5211772
• LogD (pH = 7.4): 1.458985
• Log P: 1.5220481
• Molar Refractivity: 85.2363 cm^3
• Polarizability: 34.636776 Å^3
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.36
• LOG S: -3.7
• Solubility (Water): 7.39e-02 g/l

DETAILS

DrugBank - DB04371

Drug information: experimental