[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate

C19H27ClN2O5S — CID 3629557

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC2CCCCC2)c1
InChIInChI=1S/C19H27ClN2O5S/c1-22(2)28(25,26)15-9-10-16(20)17(12-15)21-18(23)13-27-19(24)11-8-14-6-4-3-5-7-14/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,21,23)
InChIKeyNCJCTPWFPUZQLN-UHFFFAOYSA-N
MW430.95 g/mol
LogP3.43
Rot. Bonds8

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate (PubChem CID 3629557) has the molecular formula C19H27ClN2O5S and a molecular weight of 430.95 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
PubChem CID3629557
Molecular FormulaC19H27ClN2O5S
Molecular Weight430.95 g/mol
Exact Mass430.13
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC2CCCCC2)c1
InChIInChI=1S/C19H27ClN2O5S/c1-22(2)28(25,26)15-9-10-16(20)17(12-15)21-18(23)13-27-19(24)11-8-14-6-4-3-5-7-14/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,21,23)
InChIKeyNCJCTPWFPUZQLN-UHFFFAOYSA-N
XLogP3.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 53.43
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] 3-cyclohexylpropanoate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate (CID 3629557) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC2CCCCC2)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate?
The InChIKey is NCJCTPWFPUZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5S/c1-22(2)28(25,26)15-9-10-16(20)17(12-15)21-18(23)13-27-19(24)11-8-14-6-4-3-5-7-14/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate has a molecular weight of 430.95 g/mol, XLogP of 3.43, 8 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] 3-cyclohexylpropanoate is sourced from PubChem (CID 3629557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).