Basic information
- CAS
951930-50-0- Standard SMILES
CC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)CC1- InChIKey
OAAHMOVRZBGFOI-UHFFFAOYSA-N- Molecular formula
- C18H25N3O6S2
- Average molar mass
- 443.5 g/mol
Names & identifiers
- Preferred name
- 2-{4-[(4-Acetyl-1-piperazinyl)sulfonyl]-3-methylphenyl}-4,4-dimethyl-3-isothiazolidinone 1,1-dioxide
- IUPAC
- 2-[4-(4-acetylpiperazin-1-yl)sulfonyl-3-methylphenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
- English name
- 2-{4-[(4-acetyl-1-piperazinyl)sulfonyl]-3-methylphenyl}-4,4-dimethyl-3-isothiazolidinone 1,1-dioxide
- Molecular formula
- C18H25N3O6S2
- Molecular weight
- 443.54
Names & synonyms
951930-50-02-[4-(4-acetylpiperazin-1-yl)sulfonyl-3-methylphenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one2-{4-[(4-acetyl-1-piperazinyl)sulfonyl]-3-methylphenyl}-4,4-dimethyl-3-isothiazolidinone 1,1-dioxideSTK620084AKOS005553757AS-871/434779112-(4-((4-acetylpiperazin-1-yl)sulfonyl)-3-methylphenyl)-4,4-dimethylisothiazolidin-3-one 1,1-dioxide2-{4-[(4-acetylpiperazin-1-yl)sulfonyl]-3-methylphenyl}-4,4-dimethyl-1,2-thiazolidin-3-one 1,1-dioxide3-Isothiazolidinone, 2-[4-[(4-acetyl-1-piperazinyl)sulfonyl]-3-methylphenyl]-4,4-dimethyl-, 1,1-dioxide
Database identifiers
- CAS
951930-50-0
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 880
Physicochemical properties
- Boiling point
- 661.6 · 661.6±65.0 °C(Predicted)
- Density
- 1.388 · 1.388±0.06 g/cm3(Predicted)
- pka
- -0.73 · -0.73±0.70(Predicted)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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