ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate

C14H17ClFNO4S — CID 110759367

IUPACethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H17ClFNO4S/c1-2-21-14(18)10-5-7-17(8-6-10)22(19,20)13-9-11(15)3-4-12(13)16/h3-4,9-10H,2,5-8H2,1H3
InChIKeyZENWTPLQMNJSEV-UHFFFAOYSA-N
MW349.81 g/mol
LogP2.44
Rot. Bonds4

About ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 110759367) has the molecular formula C14H17ClFNO4S and a molecular weight of 349.81 g/mol. Its IUPAC name is ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID110759367
Molecular FormulaC14H17ClFNO4S
Molecular Weight349.81 g/mol
Exact Mass349.06
IUPAC Nameethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H17ClFNO4S/c1-2-21-14(18)10-5-7-17(8-6-10)22(19,20)13-9-11(15)3-4-12(13)16/h3-4,9-10H,2,5-8H2,1H3
InChIKeyZENWTPLQMNJSEV-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

ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367
ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
CID 26947501
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460078
1-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120894056
1-(5-chloro-2-fluorophenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 110819028
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075196
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460150
ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 35291596
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 110759367) is ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZENWTPLQMNJSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4S/c1-2-21-14(18)10-5-7-17(8-6-10)22(19,20)13-9-11(15)3-4-12(13)16/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-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-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 110759367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).