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

C19H19F2N5O5S — CID 21343994

IUPAC(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide
SMILESCNC(=O)NS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIInChI=1S/C19H19F2N5O5S/c1-10(17(27)25-18(22)23)7-11-8-14(20)16(15(21)9-11)31-12-3-5-13(6-4-12)32(29,30)26-19(28)24-2/h3-9H,1-2H3,(H2,24,26,28)(H4,22,23,25,27)/b10-7+
InChIKeyVYTZYSZYPPDUIL-JXMROGBWSA-N
MW467.45 g/mol
LogP1.58
Rot. Bonds6

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

(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide (PubChem CID 21343994) has the molecular formula C19H19F2N5O5S and a molecular weight of 467.45 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide
PubChem CID21343994
Molecular FormulaC19H19F2N5O5S
Molecular Weight467.45 g/mol
Exact Mass467.11
IUPAC Name(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide
SMILESCNC(=O)NS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIInChI=1S/C19H19F2N5O5S/c1-10(17(27)25-18(22)23)7-11-8-14(20)16(15(21)9-11)31-12-3-5-13(6-4-12)32(29,30)26-19(28)24-2/h3-9H,1-2H3,(H2,24,26,28)(H4,22,23,25,27)/b10-7+
InChIKeyVYTZYSZYPPDUIL-JXMROGBWSA-N
XLogP1.58
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide (CID 21343994) is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide is CNC(=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-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide?
The InChIKey is VYTZYSZYPPDUIL-JXMROGBWSA-N. The full InChI is InChI=1S/C19H19F2N5O5S/c1-10(17(27)25-18(22)23)7-11-8-14(20)16(15(21)9-11)31-12-3-5-13(6-4-12)32(29,30)26-19(28)24-2/h3-9H,1-2H3,(H2,24,26,28)(H4,22,23,25,27)/b10-7+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide has a molecular weight of 467.45 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-(methylcarbamoylsulfamoyl)phenoxy]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 21343994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).