[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

C22H24F2N2O5S — CID 25043064

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C1CCCCC1
InChIInChI=1S/C22H24F2N2O5S/c1-26(17-5-3-2-4-6-17)21(27)14-31-22(28)15-7-9-16(10-8-15)25-32(29,30)18-11-12-19(23)20(24)13-18/h7-13,17,25H,2-6,14H2,1H3
InChIKeyWPHDLQVFOTXZMJ-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.71
Rot. Bonds7

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 25043064) has the molecular formula C22H24F2N2O5S and a molecular weight of 466.51 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID25043064
Molecular FormulaC22H24F2N2O5S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C1CCCCC1
InChIInChI=1S/C22H24F2N2O5S/c1-26(17-5-3-2-4-6-17)21(27)14-31-22(28)15-7-9-16(10-8-15)25-32(29,30)18-11-12-19(23)20(24)13-18/h7-13,17,25H,2-6,14H2,1H3
InChIKeyWPHDLQVFOTXZMJ-UHFFFAOYSA-N
XLogP3.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25048331
propyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 22774734
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 41022265
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25041773
(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25036611
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 23768227
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2599059
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 41144633
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290
[2-(dimethylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7740998
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4544453
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 98291684

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 25043064) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is CN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is WPHDLQVFOTXZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5S/c1-26(17-5-3-2-4-6-17)21(27)14-31-22(28)15-7-9-16(10-8-15)25-32(29,30)18-11-12-19(23)20(24)13-18/h7-13,17,25H,2-6,14H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 466.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25043064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).