ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate

C14H17F3N2O4S — CID 47065048

IUPACethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H17F3N2O4S/c1-2-23-14(20)18-9-4-3-7-19(8-9)24(21,22)11-6-5-10(15)12(16)13(11)17/h5-6,9H,2-4,7-8H2,1H3,(H,18,20)
InChIKeyTXUAZBSGTIARKT-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.00
Rot. Bonds4

About ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate

ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate (PubChem CID 47065048) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate
PubChem CID47065048
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Nameethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H17F3N2O4S/c1-2-23-14(20)18-9-4-3-7-19(8-9)24(21,22)11-6-5-10(15)12(16)13(11)17/h5-6,9H,2-4,7-8H2,1H3,(H,18,20)
InChIKeyTXUAZBSGTIARKT-UHFFFAOYSA-N
XLogP2.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-amine
CID 62534665
ethyl N-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]carbamate
CID 55915043
ethyl N-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]carbamate
CID 94638463
2,2,2-trifluoro-N-[1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-yl]acetamide
CID 3425446
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120706957
ethyl N-[(3S)-1-[(3S)-3-methylpiperidin-1-yl]sulfonylpiperidin-3-yl]carbamate
CID 94638446
ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006020
N-[(3S)-1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-methylpropanamide
CID 95159918
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107342987
ethyl N-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 110823231
ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate
CID 96540850

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate (CID 47065048) is ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate is CCOC(=O)NC1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1.
What is the InChIKey of ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate?
The InChIKey is TXUAZBSGTIARKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-2-23-14(20)18-9-4-3-7-19(8-9)24(21,22)11-6-5-10(15)12(16)13(11)17/h5-6,9H,2-4,7-8H2,1H3,(H,18,20).
What are the key properties of ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate?
ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate has a molecular weight of 366.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate is sourced from PubChem (CID 47065048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).