(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide

C23H24N4O4S — CID 54590234

IUPAC(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccc(O)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H24N4O4S/c1-17(25-26-23(29)20(16-24)15-18-5-9-21(28)10-6-18)19-7-11-22(12-8-19)32(30,31)27-13-3-2-4-14-27/h5-12,15,28H,2-4,13-14H2,1H3,(H,26,29)/b20-15+,25-17+
InChIKeyZKZCNRJJNBDYST-LTHPOZSPSA-N
MW452.54 g/mol
LogP3.01
Rot. Bonds6

About (E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide

(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide (PubChem CID 54590234) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide
PubChem CID54590234
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccc(O)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H24N4O4S/c1-17(25-26-23(29)20(16-24)15-18-5-9-21(28)10-6-18)19-7-11-22(12-8-19)32(30,31)27-13-3-2-4-14-27/h5-12,15,28H,2-4,13-14H2,1H3,(H,26,29)/b20-15+,25-17+
InChIKeyZKZCNRJJNBDYST-LTHPOZSPSA-N
XLogP3.01
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]acetamide
CID 75601364
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135775289
4-methoxy-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]benzamide
CID 9359416
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide
CID 108759487
(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6050394
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75408485
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460407
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
2-(2-oxo-1-pyridinyl)-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]acetamide
CID 8883829
2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3367805
4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
CID 40882052
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide (CID 54590234) is (E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide is C/C(=N\NC(=O)/C(C#N)=C/c1ccc(O)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide?
The InChIKey is ZKZCNRJJNBDYST-LTHPOZSPSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-17(25-26-23(29)20(16-24)15-18-5-9-21(28)10-6-18)19-7-11-22(12-8-19)32(30,31)27-13-3-2-4-14-27/h5-12,15,28H,2-4,13-14H2,1H3,(H,26,29)/b20-15+,25-17+.
What are the key properties of (E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide?
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide has a molecular weight of 452.54 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-hydroxyphenyl)-N-[(E)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]prop-2-enamide is sourced from PubChem (CID 54590234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).