[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate

C21H23FN2O5S — CID 4802286

IUPAC[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23FN2O5S/c1-15-9-10-16(13-19(15)30(27,28)24-11-5-2-6-12-24)23-20(25)14-29-21(26)17-7-3-4-8-18(17)22/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,25)
InChIKeyAEHFQVMBPAVESS-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.10
Rot. Bonds6

About [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate

[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 4802286) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate
PubChem CID4802286
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23FN2O5S/c1-15-9-10-16(13-19(15)30(27,28)24-11-5-2-6-12-24)23-20(25)14-29-21(26)17-7-3-4-8-18(17)22/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,25)
InChIKeyAEHFQVMBPAVESS-UHFFFAOYSA-N
XLogP3.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
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CID 4182816
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CID 1081904
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
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[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
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CID 2116226
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate (CID 4802286) is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is AEHFQVMBPAVESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c1-15-9-10-16(13-19(15)30(27,28)24-11-5-2-6-12-24)23-20(25)14-29-21(26)17-7-3-4-8-18(17)22/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,25).
What are the key properties of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate?
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 434.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 4802286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).