[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C20H22ClN3O5S — CID 4795529

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C20H22ClN3O5S/c1-3-24(4-2)30(27,28)16-10-7-15(8-11-16)9-12-19(26)29-14-18(25)23-17-6-5-13-22-20(17)21/h5-13H,3-4,14H2,1-2H3,(H,23,25)
InChIKeyZGWHYYDOKHRXQJ-UHFFFAOYSA-N
MW451.93 g/mol
LogP2.96
Rot. Bonds9

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 4795529) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID4795529
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C20H22ClN3O5S/c1-3-24(4-2)30(27,28)16-10-7-15(8-11-16)9-12-19(26)29-14-18(25)23-17-6-5-13-22-20(17)21/h5-13H,3-4,14H2,1-2H3,(H,23,25)
InChIKeyZGWHYYDOKHRXQJ-UHFFFAOYSA-N
XLogP2.96
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 42120681
(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486049
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55315296
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607710
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578921
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545734
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2358515
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31114886
[2-(2-chloroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557633
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 6116132

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 4795529) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(C=CC(=O)OCC(=O)Nc2cccnc2Cl)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is ZGWHYYDOKHRXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-3-24(4-2)30(27,28)16-10-7-15(8-11-16)9-12-19(26)29-14-18(25)23-17-6-5-13-22-20(17)21/h5-13H,3-4,14H2,1-2H3,(H,23,25).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 451.93 g/mol, XLogP of 2.96, 9 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] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 4795529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).