ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate

C16H17F6NO4S — CID 3641526

IUPACethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H17F6NO4S/c1-2-27-14(24)10-4-3-5-23(9-10)28(25,26)13-7-11(15(17,18)19)6-12(8-13)16(20,21)22/h6-8,10H,2-5,9H2,1H3
InChIKeyXIERHAWRSLQBQT-UHFFFAOYSA-N
MW433.37 g/mol
LogP3.69
Rot. Bonds4

About ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate

ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 3641526) has the molecular formula C16H17F6NO4S and a molecular weight of 433.37 g/mol. Its IUPAC name is ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID3641526
Molecular FormulaC16H17F6NO4S
Molecular Weight433.37 g/mol
Exact Mass433.08
IUPAC Nameethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H17F6NO4S/c1-2-27-14(24)10-4-3-5-23(9-10)28(25,26)13-7-11(15(17,18)19)6-12(8-13)16(20,21)22/h6-8,10H,2-5,9H2,1H3
InChIKeyXIERHAWRSLQBQT-UHFFFAOYSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate
CID 3732407
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate (CID 3641526) is ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is XIERHAWRSLQBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO4S/c1-2-27-14(24)10-4-3-5-23(9-10)28(25,26)13-7-11(15(17,18)19)6-12(8-13)16(20,21)22/h6-8,10H,2-5,9H2,1H3.
What are the key properties of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 433.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3641526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).