[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C19H20ClNO5S — CID 8836975

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO5S/c1-27(24,25)13-15-3-2-4-16(11-15)19(23)26-12-18(22)21-10-9-14-5-7-17(20)8-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)
InChIKeyVJOWVDHNARYAQP-UHFFFAOYSA-N
MW409.89 g/mol
LogP2.40
Rot. Bonds8

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836975) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836975
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO5S/c1-27(24,25)13-15-3-2-4-16(11-15)19(23)26-12-18(22)21-10-9-14-5-7-17(20)8-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)
InChIKeyVJOWVDHNARYAQP-UHFFFAOYSA-N
XLogP2.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528366
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8633296
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505659
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate
CID 8836869
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46544595
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 9064756
N-[2-(3-chlorophenyl)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27838781

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836975) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is VJOWVDHNARYAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-27(24,25)13-15-3-2-4-16(11-15)19(23)26-12-18(22)21-10-9-14-5-7-17(20)8-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,22).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 409.89 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).