[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C20H20ClF3N2O6S — CID 24981185

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCc1ccco1
InChIInChI=1S/C20H20ClF3N2O6S/c21-17-4-3-15(10-16(17)20(22,23)24)33(29,30)26-7-5-13(6-8-26)19(28)32-12-18(27)25-11-14-2-1-9-31-14/h1-4,9-10,13H,5-8,11-12H2,(H,25,27)
InChIKeySXITWTVMLNNMIR-UHFFFAOYSA-N
MW508.90 g/mol
LogP3.21
Rot. Bonds7

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 24981185) has the molecular formula C20H20ClF3N2O6S and a molecular weight of 508.90 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID24981185
Molecular FormulaC20H20ClF3N2O6S
Molecular Weight508.90 g/mol
Exact Mass508.07
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCc1ccco1
InChIInChI=1S/C20H20ClF3N2O6S/c21-17-4-3-15(10-16(17)20(22,23)24)33(29,30)26-7-5-13(6-8-26)19(28)32-12-18(27)25-11-14-2-1-9-31-14/h1-4,9-10,13H,5-8,11-12H2,(H,25,27)
InChIKeySXITWTVMLNNMIR-UHFFFAOYSA-N
XLogP3.21
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.90
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 24517548
N-[(2-chlorophenyl)methyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26363632
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635163
(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42983013
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823088
2-chloro-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide
CID 1107138
(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484224
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 3162871
2-chloro-N-(furan-2-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387560
N-(furan-2-ylmethyl)-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003913
[1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 24981185) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is SXITWTVMLNNMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O6S/c21-17-4-3-15(10-16(17)20(22,23)24)33(29,30)26-7-5-13(6-8-26)19(28)32-12-18(27)25-11-14-2-1-9-31-14/h1-4,9-10,13H,5-8,11-12H2,(H,25,27).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 508.90 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24981185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).