[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate

C20H20ClFN2O5S — CID 55397647

IUPAC[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C20H20ClFN2O5S/c21-16-7-4-8-17(22)19(16)20(26)29-13-18(25)23-9-11-24(12-10-23)30(27,28)14-15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyZFRUKLJDQGIMKS-UHFFFAOYSA-N
MW454.91 g/mol
LogP2.31
Rot. Bonds6

About [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 55397647) has the molecular formula C20H20ClFN2O5S and a molecular weight of 454.91 g/mol. Its IUPAC name is [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID55397647
Molecular FormulaC20H20ClFN2O5S
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC Name[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C20H20ClFN2O5S/c21-16-7-4-8-17(22)19(16)20(26)29-13-18(25)23-9-11-24(12-10-23)30(27,28)14-15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyZFRUKLJDQGIMKS-UHFFFAOYSA-N
XLogP2.31
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886539
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397085
N-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-fluorobenzenesulfonamide
CID 167988550
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998185
1-benzylsulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 26527715
2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 9298679
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523107
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 2501169

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 55397647) is [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate is O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1c(F)cccc1Cl.
What is the InChIKey of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is ZFRUKLJDQGIMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O5S/c21-16-7-4-8-17(22)19(16)20(26)29-13-18(25)23-9-11-24(12-10-23)30(27,28)14-15-5-2-1-3-6-15/h1-8H,9-14H2.
What are the key properties of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 454.91 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 55397647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).