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

• ChemBase ID: 1972
• Molecular Formular: C14H17N3O5S3
• Molecular Mass: 403.49688
• Monoisotopic Mass: 403.03303366
• SMILES: c1(S(=O)(=O)N)sc2c([C@H](CN(S2(=O)=O)c2cc(ccc2)OC)NC)c1
• Canonical SMILES: CN[C@H]1CN(c2cccc(c2)OC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1
• InChIKey: RMOXCYSVWCHXII-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
• IUPAC Traditional name: (4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
• Synonyms: Al7089a

Database IDs

• CAS Number: 220402-83-5
• PubChem SID: 46507064; 160965427
• PubChem CID: 3013848

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.17532
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.56902564
• LogD (pH = 7.4): 0.5442316
• Log P: 0.4756395
• Molar Refractivity: 92.7828 cm^3
• Polarizability: 38.17273 Å^3
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.53
• LOG S: -3.19
• Solubility (Water): 2.63e-01 g/l

DETAILS

DrugBank - DB02220

Drug information: experimental