(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione

• ChemBase ID: 5929
• Molecular Formular: C19H29N3O4S2
• Molecular Mass: 427.58126
• Monoisotopic Mass: 427.15994842
• SMILES: C1CCCC1[C@H]1Cc2c(S(=O)(=O)N1)cc(c(c2)C)S(=O)(=O)N1CCN(C)CC1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc2c(cc1C)C[C@@H](NS2(=O)=O)C1CCCC1
• InChI: InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
• InChIKey: KQAGZLQCEURCKJ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione
• IUPAC Traditional name: (3R)-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione
• Synonyms: (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

Database IDs

• PubChem SID: 99444776; 160969354
• PubChem CID: 44129631

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.842792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4261577
• LogD (pH = 7.4): 1.9706982
• Log P: 1.9862467
• Molar Refractivity: 110.279 cm^3
• Polarizability: 44.119617 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.92
• LOG S: -3.39
• Solubility (Water): 1.74e-01 g/l

DETAILS

DrugBank - DB08305

Drug information: experimental