[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

C19H18Cl3NO5S — CID 2455655

IUPAC[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3NO5S/c20-14-3-5-16(6-4-14)29(26,27)10-8-19(25)28-12-18(24)23-9-7-13-1-2-15(21)11-17(13)22/h1-6,11H,7-10,12H2,(H,23,24)
InChIKeyKTQKWNCIIUTLEO-UHFFFAOYSA-N
MW478.78 g/mol
LogP3.71
Rot. Bonds9

About [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 2455655) has the molecular formula C19H18Cl3NO5S and a molecular weight of 478.78 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID2455655
Molecular FormulaC19H18Cl3NO5S
Molecular Weight478.78 g/mol
Exact Mass477.00
IUPAC Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3NO5S/c20-14-3-5-16(6-4-14)29(26,27)10-8-19(25)28-12-18(24)23-9-7-13-1-2-15(21)11-17(13)22/h1-6,11H,7-10,12H2,(H,23,24)
InChIKeyKTQKWNCIIUTLEO-UHFFFAOYSA-N
XLogP3.71
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.78
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (CID 2455655) is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is KTQKWNCIIUTLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO5S/c20-14-3-5-16(6-4-14)29(26,27)10-8-19(25)28-12-18(24)23-9-7-13-1-2-15(21)11-17(13)22/h1-6,11H,7-10,12H2,(H,23,24).
What are the key properties of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 478.78 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 2455655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).