phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C21H21NO6S — CID 2357522

IUPACphenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C21H21NO6S/c23-20(18-4-2-1-3-5-18)16-28-21(24)11-8-17-6-9-19(10-7-17)29(25,26)22-12-14-27-15-13-22/h1-11H,12-16H2/b11-8+
InChIKeyHHDOVTZOTFSKGK-DHZHZOJOSA-N
MW415.47 g/mol
LogP2.15
Rot. Bonds7

About phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 2357522) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID2357522
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Namephenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C21H21NO6S/c23-20(18-4-2-1-3-5-18)16-28-21(24)11-8-17-6-9-19(10-7-17)29(25,26)22-12-14-27-15-13-22/h1-11H,12-16H2/b11-8+
InChIKeyHHDOVTZOTFSKGK-DHZHZOJOSA-N
XLogP2.15
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.15
H-Bond Donors ≤ 50
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-chlorophenyl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3508397
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] benzoate
CID 7868503
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
naphthalen-1-ylmethyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6053384
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42004038
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 5083210
[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 9340017
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357545
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42003804
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 16588900

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 2357522) is phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is HHDOVTZOTFSKGK-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21NO6S/c23-20(18-4-2-1-3-5-18)16-28-21(24)11-8-17-6-9-19(10-7-17)29(25,26)22-12-14-27-15-13-22/h1-11H,12-16H2/b11-8+.
What are the key properties of phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 415.47 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 2357522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).