(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide

C20H23FN4O4S — CID 163648083

IUPAC(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(Oc2c(C)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIInChI=1S/C20H23FN4O4S/c1-4-24-30(27,28)16-7-5-15(6-8-16)29-18-12(2)9-14(11-17(18)21)10-13(3)19(26)25-20(22)23/h5-11,24H,4H2,1-3H3,(H4,22,23,25,26)/b13-10+
InChIKeyIJYRGUGGOWMFIL-JLHYYAGUSA-N
MW434.49 g/mol
LogP2.43
Rot. Bonds7

About (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide

(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide (PubChem CID 163648083) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
PubChem CID163648083
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(Oc2c(C)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIInChI=1S/C20H23FN4O4S/c1-4-24-30(27,28)16-7-5-15(6-8-16)29-18-12(2)9-14(11-17(18)21)10-13(3)19(26)25-20(22)23/h5-11,24H,4H2,1-3H3,(H4,22,23,25,26)/b13-10+
InChIKeyIJYRGUGGOWMFIL-JLHYYAGUSA-N
XLogP2.43
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 70906024
(E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 67454355
N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 67455817
(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 167041737
(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
[4-[[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]methyl]phenyl]methylphosphonic acid
CID 70872118
2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid
CID 67456225
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 174250432
[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]phenyl]methylphosphonic acid
CID 67455601
(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 118933332
(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
CID 123857433
N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide
CID 146029241

Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide (CID 163648083) is (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide is CCNS(=O)(=O)c1ccc(Oc2c(C)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide?
The InChIKey is IJYRGUGGOWMFIL-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c1-4-24-30(27,28)16-7-5-15(6-8-16)29-18-12(2)9-14(11-17(18)21)10-13(3)19(26)25-20(22)23/h5-11,24H,4H2,1-3H3,(H4,22,23,25,26)/b13-10+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide has a molecular weight of 434.49 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 163648083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).