ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate

C14H16F3NO4S — CID 47006020

IUPACethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H16F3NO4S/c1-2-22-14(19)10-5-3-4-8-18(10)23(20,21)11-7-6-9(15)12(16)13(11)17/h6-7,10H,2-5,8H2,1H3
InChIKeyXZRKHJCWWIEJEY-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.21
Rot. Bonds4

About ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate

ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 47006020) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID47006020
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Nameethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H16F3NO4S/c1-2-22-14(19)10-5-3-4-8-18(10)23(20,21)11-7-6-9(15)12(16)13(11)17/h6-7,10H,2-5,8H2,1H3
InChIKeyXZRKHJCWWIEJEY-UHFFFAOYSA-N
XLogP2.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
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CID 11522251
1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63255176
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
CID 55559347
ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 115282486
(4-methylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7569943
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
CID 10993958
ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006019

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate (CID 47006020) is ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate is CCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is XZRKHJCWWIEJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-2-22-14(19)10-5-3-4-8-18(10)23(20,21)11-7-6-9(15)12(16)13(11)17/h6-7,10H,2-5,8H2,1H3.
What are the key properties of ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate?
ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 351.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 47006020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).