[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

C19H23FN2O5S — CID 8566669

IUPAC[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@@H]1CC=CCC1
InChIInChI=1S/C19H23FN2O5S/c20-16-6-8-17(9-7-16)28(25,26)22-12-10-21(11-13-22)18(23)14-27-19(24)15-4-2-1-3-5-15/h1-2,6-9,15H,3-5,10-14H2/t15-/m1/s1
InChIKeyIOVMXDJRYIYCFO-OAHLLOKOSA-N
MW410.47 g/mol
LogP1.56
Rot. Bonds5

About [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 8566669) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID8566669
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@@H]1CC=CCC1
InChIInChI=1S/C19H23FN2O5S/c20-16-6-8-17(9-7-16)28(25,26)22-12-10-21(11-13-22)18(23)14-27-19(24)15-4-2-1-3-5-15/h1-2,6-9,15H,3-5,10-14H2/t15-/m1/s1
InChIKeyIOVMXDJRYIYCFO-OAHLLOKOSA-N
XLogP1.56
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808065
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932691
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] oxane-4-carboxylate
CID 55375062
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065789
2-(2,3-dichlorophenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34194223
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 27890928
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 55640703
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8648862

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 8566669) is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@@H]1CC=CCC1.
What is the InChIKey of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is IOVMXDJRYIYCFO-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c20-16-6-8-17(9-7-16)28(25,26)22-12-10-21(11-13-22)18(23)14-27-19(24)15-4-2-1-3-5-15/h1-2,6-9,15H,3-5,10-14H2/t15-/m1/s1.
What are the key properties of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 8566669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).