[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate

C15H12Cl3N3O5S — CID 2394798

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1cccnc1Cl
InChIInChI=1S/C15H12Cl3N3O5S/c16-9-3-1-4-10(17)14(9)27(24,25)20-7-13(23)26-8-12(22)21-11-5-2-6-19-15(11)18/h1-6,20H,7-8H2,(H,21,22)
InChIKeySDOSBNRTRSQAPT-UHFFFAOYSA-N
MW452.70 g/mol
LogP2.50
Rot. Bonds7

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate (PubChem CID 2394798) has the molecular formula C15H12Cl3N3O5S and a molecular weight of 452.70 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
PubChem CID2394798
Molecular FormulaC15H12Cl3N3O5S
Molecular Weight452.70 g/mol
Exact Mass450.96
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1cccnc1Cl
InChIInChI=1S/C15H12Cl3N3O5S/c16-9-3-1-4-10(17)14(9)27(24,25)20-7-13(23)26-8-12(22)21-11-5-2-6-19-15(11)18/h1-6,20H,7-8H2,(H,21,22)
InChIKeySDOSBNRTRSQAPT-UHFFFAOYSA-N
XLogP2.50
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.70
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596101
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653227
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265751
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854407
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594596
[2-(1-adamantylamino)-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 5136497
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701533
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881074
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916629
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7834157
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 41152349
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
CID 8875456

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate (CID 2394798) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate is O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is SDOSBNRTRSQAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3N3O5S/c16-9-3-1-4-10(17)14(9)27(24,25)20-7-13(23)26-8-12(22)21-11-5-2-6-19-15(11)18/h1-6,20H,7-8H2,(H,21,22).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 452.70 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 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-[(2,6-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2394798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).