(E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide

C23H21N3O4S — CID 1138734

IUPAC(E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)o2)cc1
InChIInChI=1S/C23H21N3O4S/c1-17-7-11-22(12-8-17)31(28,29)26-16-21-10-9-20(30-21)13-19(14-24)23(27)25-15-18-5-3-2-4-6-18/h2-13,26H,15-16H2,1H3,(H,25,27)/b19-13+
InChIKeyZCBQIWFQIWFHMW-CPNJWEJPSA-N
MW435.51 g/mol
LogP3.29
Rot. Bonds8

About (E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide (PubChem CID 1138734) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
PubChem CID1138734
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name(E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)o2)cc1
InChIInChI=1S/C23H21N3O4S/c1-17-7-11-22(12-8-17)31(28,29)26-16-21-10-9-20(30-21)13-19(14-24)23(27)25-15-18-5-3-2-4-6-18/h2-13,26H,15-16H2,1H3,(H,25,27)/b19-13+
InChIKeyZCBQIWFQIWFHMW-CPNJWEJPSA-N
XLogP3.29
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.29
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)-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 1136023
(Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
CID 1137163
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918
(E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
CID 921799
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
(Z)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1138629
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1138626
N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 4736381
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
(E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide
CID 108759045
(Z)-N-benzyl-2-cyano-3-[5-(3-fluorophenyl)furan-2-yl]prop-2-enamide
CID 126023538

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide (CID 1138734) is (E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide is Cc1ccc(S(=O)(=O)NCc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)o2)cc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide?
The InChIKey is ZCBQIWFQIWFHMW-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-17-7-11-22(12-8-17)31(28,29)26-16-21-10-9-20(30-21)13-19(14-24)23(27)25-15-18-5-3-2-4-6-18/h2-13,26H,15-16H2,1H3,(H,25,27)/b19-13+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide has a molecular weight of 435.51 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 1138734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).