[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

C16H13Cl3N2O5S — CID 2100678

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O5S/c17-10-1-3-12(4-2-10)27(24,25)6-5-15(23)26-9-14(22)21-16-13(19)7-11(18)8-20-16/h1-4,7-8H,5-6,9H2,(H,20,21,22)
InChIKeyBOBDKDXZSAQFPW-UHFFFAOYSA-N
MW451.72 g/mol
LogP3.39
Rot. Bonds7

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 2100678) has the molecular formula C16H13Cl3N2O5S and a molecular weight of 451.72 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID2100678
Molecular FormulaC16H13Cl3N2O5S
Molecular Weight451.72 g/mol
Exact Mass449.96
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O5S/c17-10-1-3-12(4-2-10)27(24,25)6-5-15(23)26-9-14(22)21-16-13(19)7-11(18)8-20-16/h1-4,7-8H,5-6,9H2,(H,20,21,22)
InChIKeyBOBDKDXZSAQFPW-UHFFFAOYSA-N
XLogP3.39
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.72
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (CID 2100678) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is BOBDKDXZSAQFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O5S/c17-10-1-3-12(4-2-10)27(24,25)6-5-15(23)26-9-14(22)21-16-13(19)7-11(18)8-20-16/h1-4,7-8H,5-6,9H2,(H,20,21,22).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 451.72 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 2100678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).