[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate

C19H20ClNO5S — CID 41423539

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C19H20ClNO5S/c1-13(2)21(15-7-5-4-6-8-15)18(22)12-26-19(23)14-9-10-16(20)17(11-14)27(3,24)25/h4-11,13H,12H2,1-3H3
InChIKeyUAYOTHNZIYJZEE-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.34
Rot. Bonds6

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate (PubChem CID 41423539) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate
PubChem CID41423539
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C19H20ClNO5S/c1-13(2)21(15-7-5-4-6-8-15)18(22)12-26-19(23)14-9-10-16(20)17(11-14)27(3,24)25/h4-11,13H,12H2,1-3H3
InChIKeyUAYOTHNZIYJZEE-UHFFFAOYSA-N
XLogP3.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-benzamido-2-oxoethyl) 4-chloro-3-methylsulfonylbenzoate
CID 41423260
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dichlorobenzoate
CID 55314052
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2407936
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-5-chlorobenzoate
CID 7472403
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 55312037
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 42931304
(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 43023367
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543538
phenacyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823753
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510458
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 4000797
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 2577910

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate (CID 41423539) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate is CC(C)N(C(=O)COC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is UAYOTHNZIYJZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-13(2)21(15-7-5-4-6-8-15)18(22)12-26-19(23)14-9-10-16(20)17(11-14)27(3,24)25/h4-11,13H,12H2,1-3H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 409.89 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 41423539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).