(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C22H23N3O3S — CID 6050394

IUPAC(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H23N3O3S/c1-17-8-10-18(11-9-17)14-19(16-23)22(26)24-20-6-5-7-21(15-20)29(27,28)25-12-3-2-4-13-25/h5-11,14-15H,2-4,12-13H2,1H3,(H,24,26)/b19-14+
InChIKeyOUVSECPIFQRUSQ-XMHGGMMESA-N
MW409.51 g/mol
LogP3.72
Rot. Bonds5

About (E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 6050394) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID6050394
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H23N3O3S/c1-17-8-10-18(11-9-17)14-19(16-23)22(26)24-20-6-5-7-21(15-20)29(27,28)25-12-3-2-4-13-25/h5-11,14-15H,2-4,12-13H2,1H3,(H,24,26)/b19-14+
InChIKeyOUVSECPIFQRUSQ-XMHGGMMESA-N
XLogP3.72
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460407
2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3367805
2-cyano-N-(3-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 5173059
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 84582781
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108856955
(2E)-2-cyano-2-[(5Z)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 75409737
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75408485
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819688
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 6050394) is (E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is OUVSECPIFQRUSQ-XMHGGMMESA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-17-8-10-18(11-9-17)14-19(16-23)22(26)24-20-6-5-7-21(15-20)29(27,28)25-12-3-2-4-13-25/h5-11,14-15H,2-4,12-13H2,1H3,(H,24,26)/b19-14+.
What are the key properties of (E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 409.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 6050394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).