ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate

C15H17ClF3NO4S — CID 3826754

IUPACethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C15H17ClF3NO4S/c1-2-24-14(21)10-4-3-7-20(9-10)25(22,23)13-8-11(15(17,18)19)5-6-12(13)16/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyLESFCDLPIULEIB-UHFFFAOYSA-N
MW399.82 g/mol
LogP3.32
Rot. Bonds4

About ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate

ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 3826754) has the molecular formula C15H17ClF3NO4S and a molecular weight of 399.82 g/mol. Its IUPAC name is ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID3826754
Molecular FormulaC15H17ClF3NO4S
Molecular Weight399.82 g/mol
Exact Mass399.05
IUPAC Nameethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C15H17ClF3NO4S/c1-2-24-14(21)10-4-3-7-20(9-10)25(22,23)13-8-11(15(17,18)19)5-6-12(13)16/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyLESFCDLPIULEIB-UHFFFAOYSA-N
XLogP3.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(4-chlorobenzyl)sulfonyl]piperidine-3-carboxylate
CID 2975990
Ethyl 1-[(2-chlorobenzyl)sulfonyl]-3-piperidinecarboxylate
CID 2992147
Ethyl 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate
CID 25163246
Ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 2813338
Ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 3856614
Ethyl 1-[(4-chlorophenyl)sulfonyl]piperidine-3-carboxylate
CID 3145077
1-[2-Chloro-5-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 2487639
Ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3457380
1-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 45475672
ethyl (3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 51427781
1-[2-Chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 69369021
Ethyl 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 69541717

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate (CID 3826754) is ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is LESFCDLPIULEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO4S/c1-2-24-14(21)10-4-3-7-20(9-10)25(22,23)13-8-11(15(17,18)19)5-6-12(13)16/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 399.82 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3826754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).