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

C21H20N2O8S — CID 2358574

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O8S/c24-20(17-4-6-18(7-5-17)23(26)27)15-31-21(25)10-3-16-1-8-19(9-2-16)32(28,29)22-11-13-30-14-12-22/h1-10H,11-15H2/b10-3+
InChIKeyFBWMNQGLUKRHBC-XCVCLJGOSA-N
MW460.46 g/mol
LogP2.06
Rot. Bonds8

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

[2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 2358574) has the molecular formula C21H20N2O8S and a molecular weight of 460.46 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID2358574
Molecular FormulaC21H20N2O8S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O8S/c24-20(17-4-6-18(7-5-17)23(26)27)15-31-21(25)10-3-16-1-8-19(9-2-16)32(28,29)22-11-13-30-14-12-22/h1-10H,11-15H2/b10-3+
InChIKeyFBWMNQGLUKRHBC-XCVCLJGOSA-N
XLogP2.06
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 2358574) is [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is FBWMNQGLUKRHBC-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H20N2O8S/c24-20(17-4-6-18(7-5-17)23(26)27)15-31-21(25)10-3-16-1-8-19(9-2-16)32(28,29)22-11-13-30-14-12-22/h1-10H,11-15H2/b10-3+.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 460.46 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 2358574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).