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

C17H16F2N4O4S — CID 67455817

IUPACN-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
SMILESCC(=Cc1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C17H16F2N4O4S/c1-9(16(24)23-17(20)21)6-10-7-13(18)15(14(19)8-10)27-11-2-4-12(5-3-11)28(22,25)26/h2-8H,1H3,(H2,22,25,26)(H4,20,21,23,24)
InChIKeyYMSODFQDTREZKR-UHFFFAOYSA-N
MW410.40 g/mol
LogP1.61
Rot. Bonds5

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

N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide (PubChem CID 67455817) has the molecular formula C17H16F2N4O4S and a molecular weight of 410.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
PubChem CID67455817
Molecular FormulaC17H16F2N4O4S
Molecular Weight410.40 g/mol
Exact Mass410.09
IUPAC NameN-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
SMILESCC(=Cc1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C17H16F2N4O4S/c1-9(16(24)23-17(20)21)6-10-7-13(18)15(14(19)8-10)27-11-2-4-12(5-3-11)28(22,25)26/h2-8H,1H3,(H2,22,25,26)(H4,20,21,23,24)
InChIKeyYMSODFQDTREZKR-UHFFFAOYSA-N
XLogP1.61
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.61
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide (CID 67455817) is N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide is CC(=Cc1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide?
The InChIKey is YMSODFQDTREZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O4S/c1-9(16(24)23-17(20)21)6-10-7-13(18)15(14(19)8-10)27-11-2-4-12(5-3-11)28(22,25)26/h2-8H,1H3,(H2,22,25,26)(H4,20,21,23,24).
What are the key properties of N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide?
N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide has a molecular weight of 410.40 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 67455817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).