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

• ChemBase ID: 2330
• Molecular Formular: C13H14N2O5S3
• Molecular Mass: 374.45566
• Monoisotopic Mass: 374.00648456
• SMILES: c1(S(=O)(=O)N)sc2c(CCN(S2(=O)=O)c2cc(ccc2)OC)c1
• Canonical SMILES: COc1cccc(c1)N1CCc2c(S1(=O)=O)sc(c2)S(=O)(=O)N
• InChI: InChI=1S/C13H14N2O5S3/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/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)
• InChIKey: ICIXQGGQPKFQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-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: 2-(3-methoxyphenyl)-1,1-dioxo-3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
• Synonyms: AL7182

Database IDs

• PubChem SID: 46507527; 160965782
• PubChem CID: 1604

CALCULATED PROPERTIES

JChem

• Polarizability: 34.823784 Å^3
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.177875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2844622
• LogD (pH = 7.4): 1.2264649
• Log P: 1.285269
• Molar Refractivity: 85.1432 cm^3

ALOGPS 2.1

• Solubility (Water): 2.06e-01 g/l
• Log P: 1.17
• LOG S: -3.26

DETAILS

DrugBank - DB02602

Drug information: experimental