N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
Basic information
- CAS
744231-61-6- Standard SMILES
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1F- InChIKey
GECTUJGRPNZFGU-UHFFFAOYSA-N- Molecular formula
- C21H22FN3O6S
- Average molar mass
- 463.5 g/mol
- Monoisotopic mass
- 463.12133477
Names & identifiers
- Preferred name
- N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
- IUPAC
- N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
Names & synonyms
MLS002245357N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-2-fluorobenzamideCHEMBL1713396DTXSID401327316HMS3047L03AKOS034199052744231-61-6SMR001309010Z33515182N-{2-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-2-oxoethyl}-2-fluorobenzamide
Database identifiers
- CAS
744231-61-6- PubChem CID
- 2097151
- DTXSID
DTXSID401327316- ChEMBL
CHEMBL1713396
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 783
Experimental & physicochemical properties
Solubility10.2 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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