Basic information
- CAS
838880-72-1- Standard SMILES
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1- InChIKey
KBKHFLIOUZWFOY-UHFFFAOYSA-N- Molecular formula
- C20H23ClN2O5S
- Average molar mass
- 438.9 g/mol
- Monoisotopic mass
- 438.1016207
Names & identifiers
- Preferred name
- 1-(1,3-Benzodioxol-5-ylmethyl)-4-[(5-chloro-2-ethoxyphenyl)sulfonyl]piperazine
- IUPAC
- 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-ethoxyphenyl)sulfonylpiperazine
- English name
- 2-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]sulfonyl}-4-chlorophenyl ethyl ether
- Molecular formula
- C20H23ClN2O5S
- Molecular weight
- 438.92
Names & synonyms
838880-72-11-(1,3-benzodioxol-5-ylmethyl)-4-[(5-chloro-2-ethoxyphenyl)sulfonyl]piperazine1-[(2H-1,3-Benzodioxol-5-yl)methyl]-4-(5-chloro-2-ethoxybenzene-1-sulfonyl)piperazine1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-ethoxyphenyl)sulfonylpiperazineDTXSID101137665STL255300AKOS000429337CCG-3095791-(benzo[d][1,3]dioxol-5-ylmethyl)-4-((5-chloro-2-ethoxyphenyl)sulfonyl)piperazineST50809621VU0610403-1AP-263/43371061
Show more names
Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-chloro-2-ethoxyphenyl)sulfonyl]-
SR-01000302401SR-01000302401-1Z57812324F3318-05491-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(5-chloro-2-ethoxybenzenesulfonyl)piperazine2-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]sulfonyl}-4-chlorophenyl ethyl ether2-{[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)piperazinyl]sulfonyl}-4-chloro-1 -ethoxybenzene
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 76.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 637
Physicochemical properties
- Boiling point
- 581.6 · 581.6±60.0 °C(Predicted)
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- pka
- 5.74 · 5.74±0.10(Predicted)
Chemistry & industry
Suppliers2 total
OTAVA-BB[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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