3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid

C16H13F2NO5S — CID 67455504

IUPAC3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C16H13F2NO5S/c1-9(16(20)21)6-10-7-13(17)15(14(18)8-10)24-11-2-4-12(5-3-11)25(19,22)23/h2-8H,1H3,(H,20,21)(H2,19,22,23)
InChIKeyAJLXSDPYLIODDX-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.89
Rot. Bonds5

About 3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid

3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid (PubChem CID 67455504) has the molecular formula C16H13F2NO5S and a molecular weight of 369.35 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid
PubChem CID67455504
Molecular FormulaC16H13F2NO5S
Molecular Weight369.35 g/mol
Exact Mass369.05
IUPAC Name3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C16H13F2NO5S/c1-9(16(20)21)6-10-7-13(17)15(14(18)8-10)24-11-2-4-12(5-3-11)25(19,22)23/h2-8H,1H3,(H,20,21)(H2,19,22,23)
InChIKeyAJLXSDPYLIODDX-UHFFFAOYSA-N
XLogP2.89
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 118933332
N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 67455817
ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 91074155
(E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide
CID 138593294
(E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane
CID 161265668
3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid
CID 123830855
3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid
CID 67567858
N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide
CID 146029241
N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide
CID 118011410
ethyl (E)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 59893514
2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid
CID 67456225
ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 159588439

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid (CID 67455504) is 3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid is CC(=Cc1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1)C(=O)O.
What is the InChIKey of 3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is AJLXSDPYLIODDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO5S/c1-9(16(20)21)6-10-7-13(17)15(14(18)8-10)24-11-2-4-12(5-3-11)25(19,22)23/h2-8H,1H3,(H,20,21)(H2,19,22,23).
What are the key properties of 3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid?
3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 369.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67455504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).