[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate

C17H16BrFN2O6S — CID 27890928

IUPAC[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Br)o1
InChIInChI=1S/C17H16BrFN2O6S/c18-15-6-5-14(27-15)17(23)26-11-16(22)20-7-9-21(10-8-20)28(24,25)13-3-1-12(19)2-4-13/h1-6H,7-11H2
InChIKeyCFADGHJWQXIFGW-UHFFFAOYSA-N
MW475.29 g/mol
LogP1.87
Rot. Bonds5

About [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 27890928) has the molecular formula C17H16BrFN2O6S and a molecular weight of 475.29 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID27890928
Molecular FormulaC17H16BrFN2O6S
Molecular Weight475.29 g/mol
Exact Mass473.99
IUPAC Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Br)o1
InChIInChI=1S/C17H16BrFN2O6S/c18-15-6-5-14(27-15)17(23)26-11-16(22)20-7-9-21(10-8-20)28(24,25)13-3-1-12(19)2-4-13/h1-6H,7-11H2
InChIKeyCFADGHJWQXIFGW-UHFFFAOYSA-N
XLogP1.87
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8648862
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808065
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589438
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2640416
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 8566669
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 108569952
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 27890928) is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Br)o1.
What is the InChIKey of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is CFADGHJWQXIFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O6S/c18-15-6-5-14(27-15)17(23)26-11-16(22)20-7-9-21(10-8-20)28(24,25)13-3-1-12(19)2-4-13/h1-6H,7-11H2.
What are the key properties of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 475.29 g/mol, XLogP of 1.87, 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] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 27890928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).