(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzothiadiazines. These are organic compounds containing a benzene fused to a thiadiazine ring (a six-member ring with two nitrogen atoms and a sulfur atom).

Benzothiadiazines

Organic compounds

Organoheterocyclic compounds

Thiadiazines

Benzothiadiazines

Calculated Property

kind Value Source
logP 1.01 ALOGPS
logS -3.1 ALOGPS
Water Solubility 3.00e-01 g/l ALOGPS
logP 1.4 ChemAxon
IUPAC Name (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-1,1-dione ChemAxon
Traditional IUPAC Name (3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-1,1-dione ChemAxon
Molecular Weight 428.569 ChemAxon
Monoisotopic Weight 428.155196784 ChemAxon
SMILES [H][C@@]1(NC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1 ChemAxon
Molecular Formula C18H28N4O4S2 ChemAxon
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 ChemAxon
InChIKey InChIKey=CUMKMTBOHBENJI-SFHVURJKSA-N ChemAxon
Polar Surface Area (PSA) 98.82 ChemAxon
Refractivity 110.32 ChemAxon
Polarizability 44.71 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.02 ChemAxon
pKa (strongest basic) 5.97 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Glutamate receptor 2 : in Human