ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate

C24H25FN2O4S — CID 18559496

IUPACethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H25FN2O4S/c1-3-31-24(28)17-10-12-27(13-11-17)23-20-14-18(25)6-9-21(20)26-15-22(23)32(29,30)19-7-4-16(2)5-8-19/h4-9,14-15,17H,3,10-13H2,1-2H3
InChIKeyACIIAZVZKHETFV-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.29
Rot. Bonds5

About ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate (PubChem CID 18559496) has the molecular formula C24H25FN2O4S and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate
PubChem CID18559496
Molecular FormulaC24H25FN2O4S
Molecular Weight456.54 g/mol
Exact Mass456.15
IUPAC Nameethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H25FN2O4S/c1-3-31-24(28)17-10-12-27(13-11-17)23-20-14-18(25)6-9-21(20)26-15-22(23)32(29,30)19-7-4-16(2)5-8-19/h4-9,14-15,17H,3,10-13H2,1-2H3
InChIKeyACIIAZVZKHETFV-UHFFFAOYSA-N
XLogP4.29
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate (CID 18559496) is ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)CC1.
What is the InChIKey of ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate?
The InChIKey is ACIIAZVZKHETFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4S/c1-3-31-24(28)17-10-12-27(13-11-17)23-20-14-18(25)6-9-21(20)26-15-22(23)32(29,30)19-7-4-16(2)5-8-19/h4-9,14-15,17H,3,10-13H2,1-2H3.
What are the key properties of ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 18559496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).