ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate

C14H17ClFNO4S — CID 2813338

IUPACethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H17ClFNO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)11-5-6-13(16)12(15)8-11/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyMHGANWAVSWKTLS-UHFFFAOYSA-N
MW349.81 g/mol
LogP2.44
Rot. Bonds4

About ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 2813338) has the molecular formula C14H17ClFNO4S and a molecular weight of 349.81 g/mol. Its IUPAC name is ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID2813338
Molecular FormulaC14H17ClFNO4S
Molecular Weight349.81 g/mol
Exact Mass349.06
IUPAC Nameethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H17ClFNO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)11-5-6-13(16)12(15)8-11/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyMHGANWAVSWKTLS-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-((4-Chlorophenyl)sulfonyl)piperidine-3-carboxylic acid
CID 2769959
Ethyl 1-[(4-chlorobenzyl)sulfonyl]piperidine-3-carboxylate
CID 2975990
ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate
CID 162365456
Ethyl 1-(phenylsulfonyl)piperidine-3-carboxylate
CID 2904534
Ethyl 1-[(2-chlorobenzyl)sulfonyl]-3-piperidinecarboxylate
CID 2992147
Ethyl 1-((4-chlorophenyl)sulfonyl)piperidine-4-carboxylate
CID 691047
Ethyl 1-[(4-chlorophenyl)sulfonyl]piperidine-3-carboxylate
CID 3145077
Ethyl 1-((4-fluorophenyl)sulfonyl)piperidine-3-carboxylate
CID 2905568
Ethyl 1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
CID 6733403
Methyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8317253
Ethyl 1-[(3-chloro-4-fluorophenyl)sulfonyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylate
CID 42453832
(3S)-1-(3-chloro-5-fluorobenzenesulfonyl)piperidine-3-carboxylic acid
CID 136580982

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 2813338) is ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is MHGANWAVSWKTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)11-5-6-13(16)12(15)8-11/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 349.81 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 2813338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).