2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-2H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

• ChemBase ID: 3259
• Molecular Formular: C18H21N3O6S3
• Molecular Mass: 471.57084
• Monoisotopic Mass: 471.05924841
• SMILES: S(=O)(=O)(N)c1cc2c(s1)S(=O)(=O)N(C(=C2)CN1CCOCC1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1
• InChI: InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
• InChIKey: XSUAVPPTKHUTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-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)-3-(morpholin-4-ylmethyl)-1,1-dioxo-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
• Synonyms: Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]

Database IDs

• PubChem SID: 46507006; 160966701
• PubChem CID: 4369171

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.14098
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1394911
• LogD (pH = 7.4): 1.1035433
• Log P: 1.167457
• Molar Refractivity: 113.4004 cm^3
• Polarizability: 45.322823 Å^3
• Polar Surface Area: 119.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -3.81
• Solubility (Water): 7.34e-02 g/l

DETAILS

DrugBank - DB03598

Drug information: experimental