[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C16H15Cl2N3O5S — CID 2128963

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)Nc1cccnc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2N3O5S/c1-21(27(24,25)12-6-4-11(17)5-7-12)9-15(23)26-10-14(22)20-13-3-2-8-19-16(13)18/h2-8H,9-10H2,1H3,(H,20,22)
InChIKeyBXFUEOIUXDZTKA-UHFFFAOYSA-N
MW432.29 g/mol
LogP2.19
Rot. Bonds7

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 2128963) has the molecular formula C16H15Cl2N3O5S and a molecular weight of 432.29 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID2128963
Molecular FormulaC16H15Cl2N3O5S
Molecular Weight432.29 g/mol
Exact Mass431.01
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)Nc1cccnc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2N3O5S/c1-21(27(24,25)12-6-4-11(17)5-7-12)9-15(23)26-10-14(22)20-13-3-2-8-19-16(13)18/h2-8H,9-10H2,1H3,(H,20,22)
InChIKeyBXFUEOIUXDZTKA-UHFFFAOYSA-N
XLogP2.19
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 2128963) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCC(=O)Nc1cccnc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is BXFUEOIUXDZTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O5S/c1-21(27(24,25)12-6-4-11(17)5-7-12)9-15(23)26-10-14(22)20-13-3-2-8-19-16(13)18/h2-8H,9-10H2,1H3,(H,20,22).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 432.29 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2128963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).