ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate

C14H17ClFNO4S — CID 3868336

IUPACethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H17ClFNO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)13-6-5-11(16)8-12(13)15/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyPAHNFWYOAVIDRW-UHFFFAOYSA-N
MW349.81 g/mol
LogP2.44
Rot. Bonds4

About ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 3868336) has the molecular formula C14H17ClFNO4S and a molecular weight of 349.81 g/mol. Its IUPAC name is ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID3868336
Molecular FormulaC14H17ClFNO4S
Molecular Weight349.81 g/mol
Exact Mass349.06
IUPAC Nameethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H17ClFNO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)13-6-5-11(16)8-12(13)15/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyPAHNFWYOAVIDRW-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 3868336) is ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is PAHNFWYOAVIDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4S/c1-2-21-14(18)10-4-3-7-17(9-10)22(19,20)13-6-5-11(16)8-12(13)15/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of ethyl 1-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(2-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-(2-chloro-4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3868336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).