[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate

C22H24ClFN2O5S — CID 46610985

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C22H24ClFN2O5S/c1-26(17-5-3-2-4-6-17)32(29,30)18-10-7-15(8-11-18)22(28)31-14-21(27)25-20-12-9-16(24)13-19(20)23/h7-13,17H,2-6,14H2,1H3,(H,25,27)
InChIKeyLEPCQUNXOVIXKT-UHFFFAOYSA-N
MW482.96 g/mol
LogP4.23
Rot. Bonds7

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate (PubChem CID 46610985) has the molecular formula C22H24ClFN2O5S and a molecular weight of 482.96 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
PubChem CID46610985
Molecular FormulaC22H24ClFN2O5S
Molecular Weight482.96 g/mol
Exact Mass482.11
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C22H24ClFN2O5S/c1-26(17-5-3-2-4-6-17)32(29,30)18-10-7-15(8-11-18)22(28)31-14-21(27)25-20-12-9-16(24)13-19(20)23/h7-13,17H,2-6,14H2,1H3,(H,25,27)
InChIKeyLEPCQUNXOVIXKT-UHFFFAOYSA-N
XLogP4.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 8944471
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 8944489
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510780
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2373388
2-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-fluorobenzamide
CID 31288662
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193460
methyl 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 26526871
4-[cyclohexyl(methyl)sulfamoyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 60616670
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986241

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate (CID 46610985) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate is CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate?
The InChIKey is LEPCQUNXOVIXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O5S/c1-26(17-5-3-2-4-6-17)32(29,30)18-10-7-15(8-11-18)22(28)31-14-21(27)25-20-12-9-16(24)13-19(20)23/h7-13,17H,2-6,14H2,1H3,(H,25,27).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate has a molecular weight of 482.96 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 46610985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).