[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate

C18H18BrNO6S — CID 2645512

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H18BrNO6S/c19-17-9-8-16(26-17)18(22)25-12-15(21)13-4-6-14(7-5-13)27(23,24)20-10-2-1-3-11-20/h4-9H,1-3,10-12H2
InChIKeyHQLNTVCPRWWUDV-UHFFFAOYSA-N
MW456.31 g/mol
LogP3.26
Rot. Bonds6

About [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate (PubChem CID 2645512) has the molecular formula C18H18BrNO6S and a molecular weight of 456.31 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate
PubChem CID2645512
Molecular FormulaC18H18BrNO6S
Molecular Weight456.31 g/mol
Exact Mass455.00
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H18BrNO6S/c19-17-9-8-16(26-17)18(22)25-12-15(21)13-4-6-14(7-5-13)27(23,24)20-10-2-1-3-11-20/h4-9H,1-3,10-12H2
InChIKeyHQLNTVCPRWWUDV-UHFFFAOYSA-N
XLogP3.26
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate
CID 2569129
1-(3,4-Dimethylphenyl)sulfonylisonipecotic acid (5-carbomethoxy-2-furyl)methyl ester
CID 24686803
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 16288316
(5-Methoxycarbonylfuran-2-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 16339020
2-Furylmethyl 4-(1-piperidinylsulfonyl)benzoate
CID 2221761
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-methylfuran-2-carboxylate
CID 2627212
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] furan-2-carboxylate
CID 2640418
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-(4-acetylphenoxy)acetate
CID 4853667
2-Phenoxyacetic acid [2-keto-2-(4-piperidinosulfonylphenyl)ethyl] ester
CID 25162518
Furan-2-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2683129
Methyl 5-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)oxymethyl]furan-2-carboxylate
CID 24356189
[2-(4-Morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 24455965

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate (CID 2645512) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate is O=C(COC(=O)c1ccc(Br)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate?
The InChIKey is HQLNTVCPRWWUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO6S/c19-17-9-8-16(26-17)18(22)25-12-15(21)13-4-6-14(7-5-13)27(23,24)20-10-2-1-3-11-20/h4-9H,1-3,10-12H2.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate has a molecular weight of 456.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2645512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).