[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C19H20ClNO5S — CID 7849254

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO5S/c1-13-3-8-16(27(2,24)25)11-17(13)19(23)26-12-18(22)21-10-9-14-4-6-15(20)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyWEXYYICJSKJGPQ-UHFFFAOYSA-N
MW409.89 g/mol
LogP2.57
Rot. Bonds7

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849254) 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] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849254
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO5S/c1-13-3-8-16(27(2,24)25)11-17(13)19(23)26-12-18(22)21-10-9-14-4-6-15(20)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyWEXYYICJSKJGPQ-UHFFFAOYSA-N
XLogP2.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.57
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-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849856
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 55424719
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518241
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9487982
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 41164066
(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
CID 7849505
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 16518238

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849254) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is WEXYYICJSKJGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-13-3-8-16(27(2,24)25)11-17(13)19(23)26-12-18(22)21-10-9-14-4-6-15(20)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 409.89 g/mol, XLogP of 2.57, 7 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] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).