ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate

C15H20FNO5S — CID 1256332

IUPACethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1
InChIInChI=1S/C15H20FNO5S/c1-3-22-15(18)11-6-8-17(9-7-11)23(19,20)14-10-12(16)4-5-13(14)21-2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyTXMFRJNKIANNSO-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.80
Rot. Bonds5

About ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 1256332) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID1256332
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Nameethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1
InChIInChI=1S/C15H20FNO5S/c1-3-22-15(18)11-6-8-17(9-7-11)23(19,20)14-10-12(16)4-5-13(14)21-2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyTXMFRJNKIANNSO-UHFFFAOYSA-N
XLogP1.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Phenoxyphenyl)sulfonyl]-4-piperidinecarboxylic acid
CID 1117990
1-(4-Methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1088331
1-(4-Methoxybenzenesulfonyl)piperidine-4-carboxylic acid
CID 737845
1-(5-Chloro-2-methoxy-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653663
Methyl 1-[(4-methoxyphenyl)sulfonyl]-4-piperidinecarboxylate
CID 737721
Ethyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 848330
Ethyl 1-{[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyl}-4-piperidinecarboxylate
CID 1082976
1-(5-Bromo-2-ethoxybenzenesulfonyl)piperidine-4-carboxylic acid
CID 2422389
Ethyl 1-[(4-methoxyphenyl)sulfonyl]piperidine-3-carboxylate
CID 2904830
1-(5-Fluoro-2-methoxyphenyl)sulfonyl-3-methylpiperidine
CID 3154503
(4-Methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8407897
Phenyl 1-(butylsulfonyl)-4-piperidinecarboxylate
CID 6472427

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 1256332) is ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1.
What is the InChIKey of ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is TXMFRJNKIANNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-3-22-15(18)11-6-8-17(9-7-11)23(19,20)14-10-12(16)4-5-13(14)21-2/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1256332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).