2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C23H25N3O5S — CID 3367805

IUPAC2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-30-21-10-9-17(14-22(21)31-2)13-18(16-24)23(27)25-19-7-6-8-20(15-19)32(28,29)26-11-4-3-5-12-26/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,25,27)
InChIKeyCGVDMBXWBRAXFG-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.42
Rot. Bonds7

About 2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 3367805) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID3367805
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-30-21-10-9-17(14-22(21)31-2)13-18(16-24)23(27)25-19-7-6-8-20(15-19)32(28,29)26-11-4-3-5-12-26/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,25,27)
InChIKeyCGVDMBXWBRAXFG-UHFFFAOYSA-N
XLogP3.42
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6050394
2-cyano-N-(3-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 5173059
sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate
CID 20697740
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 84582781
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3646487
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
N-(3,4-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2682841
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75408485
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2445116

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 3367805) is 2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OC.
What is the InChIKey of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is CGVDMBXWBRAXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-30-21-10-9-17(14-22(21)31-2)13-18(16-24)23(27)25-19-7-6-8-20(15-19)32(28,29)26-11-4-3-5-12-26/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,25,27).
What are the key properties of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 455.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 3367805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).