(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C22H16F3N3O4S — CID 1138626

IUPAC(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N3O4S/c23-22(24,25)16-5-4-6-17(12-16)28-21(29)15(13-26)11-18-9-10-19(32-18)14-27-33(30,31)20-7-2-1-3-8-20/h1-12,27H,14H2,(H,28,29)/b15-11+
InChIKeyNNMGHHQMNNMTHT-RVDMUPIBSA-N
MW475.45 g/mol
LogP4.32
Rot. Bonds7

About (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 1138626) has the molecular formula C22H16F3N3O4S and a molecular weight of 475.45 g/mol. Its IUPAC name is (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID1138626
Molecular FormulaC22H16F3N3O4S
Molecular Weight475.45 g/mol
Exact Mass475.08
IUPAC Name(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N3O4S/c23-22(24,25)16-5-4-6-17(12-16)28-21(29)15(13-26)11-18-9-10-19(32-18)14-27-33(30,31)20-7-2-1-3-8-20/h1-12,27H,14H2,(H,28,29)/b15-11+
InChIKeyNNMGHHQMNNMTHT-RVDMUPIBSA-N
XLogP4.32
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1138629
(Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126249870
(Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
CID 1137163
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
CID 126073226
2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3444673
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1120866
(E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
CID 1138734
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863892
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 5015167

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 1138626) is (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is NNMGHHQMNNMTHT-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H16F3N3O4S/c23-22(24,25)16-5-4-6-17(12-16)28-21(29)15(13-26)11-18-9-10-19(32-18)14-27-33(30,31)20-7-2-1-3-8-20/h1-12,27H,14H2,(H,28,29)/b15-11+.
What are the key properties of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 475.45 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 1138626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).