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

• ChemBase ID: 5927
• Molecular Formular: C18H28N4O4S2
• Molecular Mass: 428.56932
• Monoisotopic Mass: 428.1551974
• SMILES: C1CCCC1[C@H]1Nc2c(S(=O)(=O)N1)cc(c(c2)C)S(=O)(=O)N1CCN(C)CC1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc2c(cc1C)N[C@@H](NS2(=O)=O)C1CCCC1
• InChI: InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
• InChIKey: CUMKMTBOHBENJI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160969352; 99444774
• PubChem CID: 44129629

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.80447423
• LogD (pH = 7.4): 1.3826687
• Log P: 1.3993716
• Molar Refractivity: 110.3168 cm^3
• Polarizability: 43.446518 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.021675

ALOGPS 2.1

• Log P: 1.01
• LOG S: -3.15
• Solubility (Water): 3.00e-01 g/l

DETAILS

DrugBank - DB08303

Drug information: experimental