[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C22H23ClN2O6S — CID 2371036

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O6S/c23-19-6-1-18(2-7-19)15-24-21(26)16-31-22(27)10-5-17-3-8-20(9-4-17)32(28,29)25-11-13-30-14-12-25/h1-10H,11-16H2,(H,24,26)/b10-5+
InChIKeyMGKZUWGMVKRDHV-BJMVGYQFSA-N
MW478.95 g/mol
LogP2.23
Rot. Bonds8

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 2371036) has the molecular formula C22H23ClN2O6S and a molecular weight of 478.95 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID2371036
Molecular FormulaC22H23ClN2O6S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O6S/c23-19-6-1-18(2-7-19)15-24-21(26)16-31-22(27)10-5-17-3-8-20(9-4-17)32(28,29)25-11-13-30-14-12-25/h1-10H,11-16H2,(H,24,26)/b10-5+
InChIKeyMGKZUWGMVKRDHV-BJMVGYQFSA-N
XLogP2.23
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2387529
(E)-N-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2391161
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2398642
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2433615
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 5981212
[2-(Benzylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2417702
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557910
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 5002993
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2092459
[2-(benzylamino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2346946
(E)-N-[(4-chlorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2348553
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2376804

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 2371036) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is MGKZUWGMVKRDHV-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H23ClN2O6S/c23-19-6-1-18(2-7-19)15-24-21(26)16-31-22(27)10-5-17-3-8-20(9-4-17)32(28,29)25-11-13-30-14-12-25/h1-10H,11-16H2,(H,24,26)/b10-5+.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 478.95 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 2371036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).