[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate

C22H24ClFN2O6S — CID 55319401

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C22H24ClFN2O6S/c1-13(21(27)25-18-9-8-15(24)12-17(18)23)32-22(28)14-7-10-19(31-2)20(11-14)33(29,30)26-16-5-3-4-6-16/h7-13,16,26H,3-6H2,1-2H3,(H,25,27)
InChIKeyJVTWZYKWYHXSGE-UHFFFAOYSA-N
MW498.96 g/mol
LogP3.89
Rot. Bonds8

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate (PubChem CID 55319401) has the molecular formula C22H24ClFN2O6S and a molecular weight of 498.96 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
PubChem CID55319401
Molecular FormulaC22H24ClFN2O6S
Molecular Weight498.96 g/mol
Exact Mass498.10
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C22H24ClFN2O6S/c1-13(21(27)25-18-9-8-15(24)12-17(18)23)32-22(28)14-7-10-19(31-2)20(11-14)33(29,30)26-16-5-3-4-6-16/h7-13,16,26H,3-6H2,1-2H3,(H,25,27)
InChIKeyJVTWZYKWYHXSGE-UHFFFAOYSA-N
XLogP3.89
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991178
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55392531
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55405064
[(2R)-1-amino-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700551
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46625553
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619062
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 16513270
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010358
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974481
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752942
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 51672025
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859879

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate (CID 55319401) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)cc1S(=O)(=O)NC1CCCC1.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate?
The InChIKey is JVTWZYKWYHXSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O6S/c1-13(21(27)25-18-9-8-15(24)12-17(18)23)32-22(28)14-7-10-19(31-2)20(11-14)33(29,30)26-16-5-3-4-6-16/h7-13,16,26H,3-6H2,1-2H3,(H,25,27).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate has a molecular weight of 498.96 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55319401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).