(4S)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

• ChemBase ID: 3515
• Molecular Formular: C11H19N3O5S3
• Molecular Mass: 369.48066
• Monoisotopic Mass: 369.04868372
• SMILES: CCN[C@@H]1CN(CCOC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
• Canonical SMILES: COCCN1C[C@@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
• InChI: InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m1/s1
• InChIKey: XACIEZJJSXJZMD-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(ethylamino)-2-(2-methoxyethyl)-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: (4S)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
• Synonyms: AL4623

Database IDs

• PubChem SID: 160966954; 46507464
• PubChem CID: 46936815

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8115954
• LogD (pH = 7.4): -0.6546005
• Log P: -0.7343978
• Molar Refractivity: 82.3341 cm^3
• Polarizability: 34.19327 Å^3
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.8
• LOG S: -2.53
• Solubility (Water): 1.10e+00 g/l

DETAILS

DrugBank - DB03877

Drug information: experimental