(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

• ChemBase ID: 6249
• Molecular Formular: C8H8Cl3N3O4S2
• Molecular Mass: 380.65582
• Monoisotopic Mass: 378.90218079
• SMILES: S1(=O)(=O)N[C@H](C(Cl)Cl)Nc2cc(Cl)c(S(=O)(=O)N)cc12
• Canonical SMILES: ClC([C@@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
• InChIKey: LMJSLTNSBFUCMU-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
• IUPAC Traditional name: (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
• Synonyms: 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE

Database IDs

• PubChem SID: 99445116; 160969674
• PubChem CID: 6604229

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.998993
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9732261
• LogD (pH = 7.4): 0.9636371
• Log P: 0.97334945
• Molar Refractivity: 77.4351 cm^3
• Polarizability: 31.037252 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.86
• LOG S: -2.96
• Solubility (Water): 4.15e-01 g/l

DETAILS

DrugBank - DB08645

Drug information: experimental