ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate

C23H23FN2O4S — CID 20882592

IUPACethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H23FN2O4S/c1-2-30-23(27)16-10-12-26(13-11-16)22-19-14-17(24)8-9-20(19)25-15-21(22)31(28,29)18-6-4-3-5-7-18/h3-9,14-16H,2,10-13H2,1H3
InChIKeyRLGXZPNPKGSLGY-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.99
Rot. Bonds5

About ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate

ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate (PubChem CID 20882592) has the molecular formula C23H23FN2O4S and a molecular weight of 442.51 g/mol. Its IUPAC name is ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate
PubChem CID20882592
Molecular FormulaC23H23FN2O4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC Nameethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H23FN2O4S/c1-2-30-23(27)16-10-12-26(13-11-16)22-19-14-17(24)8-9-20(19)25-15-21(22)31(28,29)18-6-4-3-5-7-18/h3-9,14-16H,2,10-13H2,1H3
InChIKeyRLGXZPNPKGSLGY-UHFFFAOYSA-N
XLogP3.99
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate (CID 20882592) is ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(F)cc23)CC1.
What is the InChIKey of ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate?
The InChIKey is RLGXZPNPKGSLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S/c1-2-30-23(27)16-10-12-26(13-11-16)22-19-14-17(24)8-9-20(19)25-15-21(22)31(28,29)18-6-4-3-5-7-18/h3-9,14-16H,2,10-13H2,1H3.
What are the key properties of ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate?
ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 20882592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).