(2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide

• ChemBase ID: 3705
• Molecular Formular: C9H14N2O4S3
• Molecular Mass: 310.41346
• Monoisotopic Mass: 310.01156994
• SMILES: CN[C@@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
• Canonical SMILES: CN[C@@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
• InChI: InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7+/m0/s1
• InChIKey: PYXFWOIZPYXNRU-CAHLUQPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide
• IUPAC Traditional name: (2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide
• Synonyms: (4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide

Database IDs

• PubChem SID: 160967143; 46506440
• PubChem CID: 46936881

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.182346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9112791
• LogD (pH = 7.4): -0.50789773
• Log P: -0.5057126
• Molar Refractivity: 67.7125 cm^3
• Polarizability: 28.636322 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.59
• LOG S: -2.46
• Solubility (Water): 1.08e+00 g/l

DETAILS

DrugBank - DB04081

Drug information: experimental