(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide

C21H23F2N5O6S — CID 67456507

IUPAC(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide
SMILESCOCCNC(=O)NS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIInChI=1S/C21H23F2N5O6S/c1-12(19(29)27-20(24)25)9-13-10-16(22)18(17(23)11-13)34-14-3-5-15(6-4-14)35(31,32)28-21(30)26-7-8-33-2/h3-6,9-11H,7-8H2,1-2H3,(H2,26,28,30)(H4,24,25,27,29)/b12-9+
InChIKeyIVEWCDNILFGHAV-FMIVXFBMSA-N
MW511.51 g/mol
LogP1.59
Rot. Bonds9

About (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide

(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide (PubChem CID 67456507) has the molecular formula C21H23F2N5O6S and a molecular weight of 511.51 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide
PubChem CID67456507
Molecular FormulaC21H23F2N5O6S
Molecular Weight511.51 g/mol
Exact Mass511.13
IUPAC Name(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide
SMILESCOCCNC(=O)NS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIInChI=1S/C21H23F2N5O6S/c1-12(19(29)27-20(24)25)9-13-10-16(22)18(17(23)11-13)34-14-3-5-15(6-4-14)35(31,32)28-21(30)26-7-8-33-2/h3-6,9-11H,7-8H2,1-2H3,(H2,26,28,30)(H4,24,25,27,29)/b12-9+
InChIKeyIVEWCDNILFGHAV-FMIVXFBMSA-N
XLogP1.59
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide (CID 67456507) is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide is COCCNC(=O)NS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide?
The InChIKey is IVEWCDNILFGHAV-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H23F2N5O6S/c1-12(19(29)27-20(24)25)9-13-10-16(22)18(17(23)11-13)34-14-3-5-15(6-4-14)35(31,32)28-21(30)26-7-8-33-2/h3-6,9-11H,7-8H2,1-2H3,(H2,26,28,30)(H4,24,25,27,29)/b12-9+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide has a molecular weight of 511.51 g/mol, XLogP of 1.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(2-methoxyethylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 67456507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).