[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C22H24ClFN2O5S — CID 3603431

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1
InChIInChI=1S/C22H24ClFN2O5S/c1-26(2)32(29,30)17-8-9-18(23)19(13-17)25-20(27)14-31-21(28)22(10-3-4-11-22)15-6-5-7-16(24)12-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,25,27)
InChIKeyJTPAXOIJRZGOIQ-UHFFFAOYSA-N
MW482.96 g/mol
LogP3.72
Rot. Bonds7

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 3603431) has the molecular formula C22H24ClFN2O5S and a molecular weight of 482.96 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID3603431
Molecular FormulaC22H24ClFN2O5S
Molecular Weight482.96 g/mol
Exact Mass482.11
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1
InChIInChI=1S/C22H24ClFN2O5S/c1-26(2)32(29,30)17-8-9-18(23)19(13-17)25-20(27)14-31-21(28)22(10-3-4-11-22)15-6-5-7-16(24)12-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,25,27)
InChIKeyJTPAXOIJRZGOIQ-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 3603431) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is JTPAXOIJRZGOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O5S/c1-26(2)32(29,30)17-8-9-18(23)19(13-17)25-20(27)14-31-21(28)22(10-3-4-11-22)15-6-5-7-16(24)12-15/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,25,27).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 482.96 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 3603431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).