[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate

C21H21Cl2FN2O5S — CID 25046588

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCC1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)CC1
InChIInChI=1S/C21H21Cl2FN2O5S/c1-13-6-8-26(9-7-13)20(27)12-31-21(28)16-10-19(18(23)11-17(16)22)32(29,30)25-15-4-2-14(24)3-5-15/h2-5,10-11,13,25H,6-9,12H2,1H3
InChIKeyLUAYBSNCKIXSSB-UHFFFAOYSA-N
MW503.38 g/mol
LogP4.35
Rot. Bonds6

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 25046588) has the molecular formula C21H21Cl2FN2O5S and a molecular weight of 503.38 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID25046588
Molecular FormulaC21H21Cl2FN2O5S
Molecular Weight503.38 g/mol
Exact Mass502.05
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCC1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)CC1
InChIInChI=1S/C21H21Cl2FN2O5S/c1-13-6-8-26(9-7-13)20(27)12-31-21(28)16-10-19(18(23)11-17(16)22)32(29,30)25-15-4-2-14(24)3-5-15/h2-5,10-11,13,25H,6-9,12H2,1H3
InChIKeyLUAYBSNCKIXSSB-UHFFFAOYSA-N
XLogP4.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25038882
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25048367
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 3323439
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25039005
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 98393834
[(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 98938303
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 2346750
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994131
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654403
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25042540
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 26918482
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate
CID 25041466

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (CID 25046588) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is CC1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is LUAYBSNCKIXSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O5S/c1-13-6-8-26(9-7-13)20(27)12-31-21(28)16-10-19(18(23)11-17(16)22)32(29,30)25-15-4-2-14(24)3-5-15/h2-5,10-11,13,25H,6-9,12H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 503.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25046588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).