(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide

C18H17F2N3O4S — CID 118933332

IUPAC(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1)C(=O)/N=C(\C)N
InChIInChI=1S/C18H17F2N3O4S/c1-10(18(24)23-11(2)21)7-12-8-15(19)17(16(20)9-12)27-13-3-5-14(6-4-13)28(22,25)26/h3-9H,1-2H3,(H2,21,23,24)(H2,22,25,26)/b10-7+
InChIKeyXULREQWCDHDBIH-JXMROGBWSA-N
MW409.41 g/mol
LogP2.71
Rot. Bonds5

About (E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide

(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide (PubChem CID 118933332) has the molecular formula C18H17F2N3O4S and a molecular weight of 409.41 g/mol. Its IUPAC name is (E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
PubChem CID118933332
Molecular FormulaC18H17F2N3O4S
Molecular Weight409.41 g/mol
Exact Mass409.09
IUPAC Name(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1)C(=O)/N=C(\C)N
InChIInChI=1S/C18H17F2N3O4S/c1-10(18(24)23-11(2)21)7-12-8-15(19)17(16(20)9-12)27-13-3-5-14(6-4-13)28(22,25)26/h3-9H,1-2H3,(H2,21,23,24)(H2,22,25,26)/b10-7+
InChIKeyXULREQWCDHDBIH-JXMROGBWSA-N
XLogP2.71
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide (CID 118933332) is (E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide is C/C(=C\c1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1)C(=O)/N=C(\C)N.
What is the InChIKey of (E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide?
The InChIKey is XULREQWCDHDBIH-JXMROGBWSA-N. The full InChI is InChI=1S/C18H17F2N3O4S/c1-10(18(24)23-11(2)21)7-12-8-15(19)17(16(20)9-12)27-13-3-5-14(6-4-13)28(22,25)26/h3-9H,1-2H3,(H2,21,23,24)(H2,22,25,26)/b10-7+.
What are the key properties of (E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide?
(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide has a molecular weight of 409.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 118933332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).