[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate

C17H21FN2O6S — CID 8808065

IUPAC[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@H]1CCCO1
InChIInChI=1S/C17H21FN2O6S/c18-13-3-5-14(6-4-13)27(23,24)20-9-7-19(8-10-20)16(21)12-26-17(22)15-2-1-11-25-15/h3-6,15H,1-2,7-12H2/t15-/m1/s1
InChIKeyVFVJLGYVSYSNAC-OAHLLOKOSA-N
MW400.43 g/mol
LogP0.38
Rot. Bonds5

About [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate (PubChem CID 8808065) has the molecular formula C17H21FN2O6S and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate
PubChem CID8808065
Molecular FormulaC17H21FN2O6S
Molecular Weight400.43 g/mol
Exact Mass400.11
IUPAC Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@H]1CCCO1
InChIInChI=1S/C17H21FN2O6S/c18-13-3-5-14(6-4-13)27(23,24)20-9-7-19(8-10-20)16(21)12-26-17(22)15-2-1-11-25-15/h3-6,15H,1-2,7-12H2/t15-/m1/s1
InChIKeyVFVJLGYVSYSNAC-OAHLLOKOSA-N
XLogP0.38
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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] (1S)-cyclohex-3-ene-1-carboxylate
CID 8566669
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] oxane-4-carboxylate
CID 55375062
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 27890928
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8648862
trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230396
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 55451032
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
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119678798

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate (CID 8808065) is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The canonical SMILES for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@H]1CCCO1.
What is the InChIKey of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The InChIKey is VFVJLGYVSYSNAC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21FN2O6S/c18-13-3-5-14(6-4-13)27(23,24)20-9-7-19(8-10-20)16(21)12-26-17(22)15-2-1-11-25-15/h3-6,15H,1-2,7-12H2/t15-/m1/s1.
What are the key properties of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 8808065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).