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

C21H21FN2O6S — CID 42003804

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C21H21FN2O6S/c22-17-2-1-3-18(14-17)23-20(25)15-30-21(26)9-6-16-4-7-19(8-5-16)31(27,28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,25)/b9-6+
InChIKeyRVGIELUHQPXYMH-RMKNXTFCSA-N
MW448.47 g/mol
LogP2.04
Rot. Bonds7

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

[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 42003804) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID42003804
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C21H21FN2O6S/c22-17-2-1-3-18(14-17)23-20(25)15-30-21(26)9-6-16-4-7-19(8-5-16)31(27,28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,25)/b9-6+
InChIKeyRVGIELUHQPXYMH-RMKNXTFCSA-N
XLogP2.04
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.04
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-(3-fluoroanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16509091
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357545
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4232932
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42003989
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41359225
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42005812
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6027216
[2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3279266
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516068

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 42003804) is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is RVGIELUHQPXYMH-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c22-17-2-1-3-18(14-17)23-20(25)15-30-21(26)9-6-16-4-7-19(8-5-16)31(27,28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,25)/b9-6+.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 448.47 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 42003804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).