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

C22H18FN3O4S — CID 1137163

IUPAC(Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(/C=C(/C#N)C(=O)Nc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C22H18FN3O4S/c1-15-2-10-21(11-3-15)31(28,29)25-14-20-9-8-19(30-20)12-16(13-24)22(27)26-18-6-4-17(23)5-7-18/h2-12,25H,14H2,1H3,(H,26,27)/b16-12-
InChIKeyJNLZLBBWJGLKPL-VBKFSLOCSA-N
MW439.47 g/mol
LogP3.75
Rot. Bonds7

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

(Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide (PubChem CID 1137163) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
PubChem CID1137163
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name(Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(/C=C(/C#N)C(=O)Nc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C22H18FN3O4S/c1-15-2-10-21(11-3-15)31(28,29)25-14-20-9-8-19(30-20)12-16(13-24)22(27)26-18-6-4-17(23)5-7-18/h2-12,25H,14H2,1H3,(H,26,27)/b16-12-
InChIKeyJNLZLBBWJGLKPL-VBKFSLOCSA-N
XLogP3.75
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.75
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

(E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
CID 1138734
(Z)-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 1136023
(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
3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4014656
(Z)-2-cyano-N-(4-methylphenyl)-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
CID 21212312
(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 18863272
4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 2874734
(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 39427451
(E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 17380784
N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 894224
(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 9247310

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide (CID 1137163) is (Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide is Cc1ccc(S(=O)(=O)NCc2ccc(/C=C(/C#N)C(=O)Nc3ccc(F)cc3)o2)cc1.
What is the InChIKey of (Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide?
The InChIKey is JNLZLBBWJGLKPL-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-15-2-10-21(11-3-15)31(28,29)25-14-20-9-8-19(30-20)12-16(13-24)22(27)26-18-6-4-17(23)5-7-18/h2-12,25H,14H2,1H3,(H,26,27)/b16-12-.
What are the key properties of (Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide?
(Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide has a molecular weight of 439.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-fluorophenyl)-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 1137163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).