ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

C23H27FN2O6S — CID 55669482

IUPACethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)c(F)c3)CC2)cc1
InChIInChI=1S/C23H27FN2O6S/c1-3-32-23(28)18-5-7-19(8-6-18)33(29,30)26-12-10-17(11-13-26)22(27)25-15-16-4-9-21(31-2)20(24)14-16/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,25,27)
InChIKeyJUQJKBDIDDSLBC-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.73
Rot. Bonds8

About ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 55669482) has the molecular formula C23H27FN2O6S and a molecular weight of 478.54 g/mol. Its IUPAC name is ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID55669482
Molecular FormulaC23H27FN2O6S
Molecular Weight478.54 g/mol
Exact Mass478.16
IUPAC Nameethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)c(F)c3)CC2)cc1
InChIInChI=1S/C23H27FN2O6S/c1-3-32-23(28)18-5-7-19(8-6-18)33(29,30)26-12-10-17(11-13-26)22(27)25-15-16-4-9-21(31-2)20(24)14-16/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,25,27)
InChIKeyJUQJKBDIDDSLBC-UHFFFAOYSA-N
XLogP2.73
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 55669481
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 55669596
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549809
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17469505
N-[(4-ethoxy-3-fluorophenyl)methyl]-1-sulfamoylpiperidine-4-carboxamide
CID 136524107
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55669672
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874975
1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874841
ethyl 4-[4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55609575
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 28550794

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 55669482) is ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)c(F)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is JUQJKBDIDDSLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6S/c1-3-32-23(28)18-5-7-19(8-6-18)33(29,30)26-12-10-17(11-13-26)22(27)25-15-16-4-9-21(31-2)20(24)14-16/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 478.54 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55669482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).