(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C21H24FNO5S — CID 8815996

IUPAC(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2cc(F)ccc2OC)cc1
InChIInChI=1S/C21H24FNO5S/c1-4-23(5-2)29(25,26)19-10-6-16(7-11-19)8-13-21(24)28-15-17-14-18(22)9-12-20(17)27-3/h6-14H,4-5,15H2,1-3H3/b13-8+
InChIKeyKQNHHVLDMIRTOL-MDWZMJQESA-N
MW421.49 g/mol
LogP3.62
Rot. Bonds9

About (5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 8815996) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID8815996
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2cc(F)ccc2OC)cc1
InChIInChI=1S/C21H24FNO5S/c1-4-23(5-2)29(25,26)19-10-6-16(7-11-19)8-13-21(24)28-15-17-14-18(22)9-12-20(17)27-3/h6-14H,4-5,15H2,1-3H3/b13-8+
InChIKeyKQNHHVLDMIRTOL-MDWZMJQESA-N
XLogP3.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate
CID 9010730
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726363
(2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 42983490
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
(7-methyl-2-oxochromen-4-yl)methyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4264790
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4291108
(3-cyanophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 8815990
cyclohexyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 75981739
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768
(2-methoxy-5-methylphenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8935597
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55416969
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of (5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 8815996) is (5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2cc(F)ccc2OC)cc1.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is KQNHHVLDMIRTOL-MDWZMJQESA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-4-23(5-2)29(25,26)19-10-6-16(7-11-19)8-13-21(24)28-15-17-14-18(22)9-12-20(17)27-3/h6-14H,4-5,15H2,1-3H3/b13-8+.
What are the key properties of (5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 421.49 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 8815996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).