ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate

C14H17ClFNO4S — CID 59128753

IUPACethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClFNO4S/c1-2-21-13(18)14(16)7-9-17(10-8-14)22(19,20)12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyASVMAQZZKHDFCU-UHFFFAOYSA-N
MW349.81 g/mol
LogP2.40
Rot. Bonds4

About ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate

ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate (PubChem CID 59128753) has the molecular formula C14H17ClFNO4S and a molecular weight of 349.81 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate
PubChem CID59128753
Molecular FormulaC14H17ClFNO4S
Molecular Weight349.81 g/mol
Exact Mass349.06
IUPAC Nameethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClFNO4S/c1-2-21-13(18)14(16)7-9-17(10-8-14)22(19,20)12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyASVMAQZZKHDFCU-UHFFFAOYSA-N
XLogP2.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chlorobenzenesulfonyl)piperidine-4-carboxylic acid
CID 737839
Ethyl 1-(phenylsulfonyl)piperidine-4-carboxylate
CID 257103
Ethyl 1-[(4-chlorobenzyl)sulfonyl]-4-piperidinecarboxylate
CID 2228514
Ethyl 1-[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropyl]piperidine-4-carboxylate
CID 2321146
Ethyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 695498
Ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 2813338
Methyl 1-[(4-chlorophenyl)sulfonyl]-4-piperidinecarboxylate
CID 737719
Methyl 1-(phenylsulfonyl)-4-piperidinecarboxylate
CID 257096
Ethyl 1-((4-chlorophenyl)sulfonyl)piperidine-4-carboxylate
CID 691047
Ethyl 1-[(4-chlorophenyl)sulfonyl]piperidine-3-carboxylate
CID 3145077
Methyl 1-[(4-fluorophenyl)sulfonyl]-4-piperidinecarboxylate
CID 737720
Ethyl 1-[(2,5-dichlorophenyl)sulfonyl]-4-piperidinecarboxylate
CID 1120778

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate (CID 59128753) is ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate?
The InChIKey is ASVMAQZZKHDFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4S/c1-2-21-13(18)14(16)7-9-17(10-8-14)22(19,20)12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate?
ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate has a molecular weight of 349.81 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)sulfonyl-4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 59128753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).