(3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C21H22FNO6S — CID 18277205

IUPAC(3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H22FNO6S/c1-27-19-7-5-16(14-20(19)30(25,26)23-9-11-28-12-10-23)6-8-21(24)29-15-17-3-2-4-18(22)13-17/h2-8,13-14H,9-12,15H2,1H3/b8-6+
InChIKeyUMHMYJCJDUPPNZ-SOFGYWHQSA-N
MW435.47 g/mol
LogP2.61
Rot. Bonds7

About (3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate

(3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 18277205) has the molecular formula C21H22FNO6S and a molecular weight of 435.47 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID18277205
Molecular FormulaC21H22FNO6S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name(3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H22FNO6S/c1-27-19-7-5-16(14-20(19)30(25,26)23-9-11-28-12-10-23)6-8-21(24)29-15-17-3-2-4-18(22)13-17/h2-8,13-14H,9-12,15H2,1H3/b8-6+
InChIKeyUMHMYJCJDUPPNZ-SOFGYWHQSA-N
XLogP2.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.61
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

(E)-N-(5-fluoro-2-methylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2683636
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3577792
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6110421
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4027660
(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664210
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 2679093
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-pentan-3-ylprop-2-enamide
CID 4801939
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4840225
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N'-[2-(3-methylphenoxy)acetyl]prop-2-enehydrazide
CID 4037434
N-(2-ethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4800980
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2622921
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622453

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of (3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 18277205) is (3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for (3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for (3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is UMHMYJCJDUPPNZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H22FNO6S/c1-27-19-7-5-16(14-20(19)30(25,26)23-9-11-28-12-10-23)6-8-21(24)29-15-17-3-2-4-18(22)13-17/h2-8,13-14H,9-12,15H2,1H3/b8-6+.
What are the key properties of (3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
(3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 435.47 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 18277205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).