[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate

C18H19ClN2O5S — CID 5024516

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O5S/c1-21(2)27(24,25)16-11-14(8-9-15(16)19)20-17(22)12-26-18(23)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3,(H,20,22)
InChIKeyBQLSTYVUFWUXBB-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.31
Rot. Bonds7

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate (PubChem CID 5024516) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate
PubChem CID5024516
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O5S/c1-21(2)27(24,25)16-11-14(8-9-15(16)19)20-17(22)12-26-18(23)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3,(H,20,22)
InChIKeyBQLSTYVUFWUXBB-UHFFFAOYSA-N
XLogP2.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate (CID 5024516) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccccc2)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate?
The InChIKey is BQLSTYVUFWUXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-21(2)27(24,25)16-11-14(8-9-15(16)19)20-17(22)12-26-18(23)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3,(H,20,22).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate has a molecular weight of 410.88 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate is sourced from PubChem (CID 5024516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).