[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C18H18Cl2N2O5S — CID 46789450

IUPAC[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H18Cl2N2O5S/c1-11(12-6-7-15(19)16(20)9-12)22-17(23)10-27-18(24)13-4-3-5-14(8-13)28(25,26)21-2/h3-9,11,21H,10H2,1-2H3,(H,22,23)
InChIKeyWAMDYQOGQOMKFG-UHFFFAOYSA-N
MW445.32 g/mol
LogP2.94
Rot. Bonds7

About [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 46789450) has the molecular formula C18H18Cl2N2O5S and a molecular weight of 445.32 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID46789450
Molecular FormulaC18H18Cl2N2O5S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H18Cl2N2O5S/c1-11(12-6-7-15(19)16(20)9-12)22-17(23)10-27-18(24)13-4-3-5-14(8-13)28(25,26)21-2/h3-9,11,21H,10H2,1-2H3,(H,22,23)
InChIKeyWAMDYQOGQOMKFG-UHFFFAOYSA-N
XLogP2.94
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607600
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18082132
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768307
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2417052
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 46792843
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532627
[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-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549671

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 46789450) is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is WAMDYQOGQOMKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S/c1-11(12-6-7-15(19)16(20)9-12)22-17(23)10-27-18(24)13-4-3-5-14(8-13)28(25,26)21-2/h3-9,11,21H,10H2,1-2H3,(H,22,23).
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 445.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 46789450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).