[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate

C18H18ClNO5S — CID 18082132

IUPAC[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCC(NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO5S/c1-12(13-5-3-7-15(19)9-13)20-17(21)11-25-18(22)14-6-4-8-16(10-14)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyCBPYEBOZFXRXLU-UHFFFAOYSA-N
MW395.86 g/mol
LogP2.78
Rot. Bonds6

About [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate

[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 18082132) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID18082132
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCC(NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO5S/c1-12(13-5-3-7-15(19)9-13)20-17(21)11-25-18(22)14-6-4-8-16(10-14)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyCBPYEBOZFXRXLU-UHFFFAOYSA-N
XLogP2.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382117
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532517
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725552
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 46789450
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478194
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749846
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate (CID 18082132) is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate is CC(NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1)c1cccc(Cl)c1.
What is the InChIKey of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is CBPYEBOZFXRXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-12(13-5-3-7-15(19)9-13)20-17(21)11-25-18(22)14-6-4-8-16(10-14)26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 18082132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).