ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate

C22H25FN2O5S — CID 133168230

IUPACethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C22H25FN2O5S/c1-3-30-22(27)16-6-11-20(15(2)13-16)24-21(26)17-5-4-12-25(14-17)31(28,29)19-9-7-18(23)8-10-19/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,24,26)
InChIKeyIAUPRTIVNJEEEK-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.35
Rot. Bonds6

About ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate

ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate (PubChem CID 133168230) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate
PubChem CID133168230
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Nameethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C22H25FN2O5S/c1-3-30-22(27)16-6-11-20(15(2)13-16)24-21(26)17-5-4-12-25(14-17)31(28,29)19-9-7-18(23)8-10-19/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,24,26)
InChIKeyIAUPRTIVNJEEEK-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-3-methylbenzoate
CID 92671950
ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate
CID 100669500
ethyl 3-methyl-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95397578
(3S)-1-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 7371815
propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 46616093
ethyl 4-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbenzoate
CID 100655496
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16861586
(3S)-N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9272798
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 26687885
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3746097
ethyl 4-cyclopropyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 55413880
dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 26245227

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate (CID 133168230) is ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(C)c1.
What is the InChIKey of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate?
The InChIKey is IAUPRTIVNJEEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-3-30-22(27)16-6-11-20(15(2)13-16)24-21(26)17-5-4-12-25(14-17)31(28,29)19-9-7-18(23)8-10-19/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,24,26).
What are the key properties of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate?
ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate has a molecular weight of 448.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate is sourced from PubChem (CID 133168230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).