(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C29H32N4O4S — CID 84582781

About (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 84582781) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
• PubChem CID: 84582781
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
• SMILES: CCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)c2C)cc1
• InChI: InChI=1S/C29H32N4O4S/c1-4-37-27-13-11-26(12-14-27)33-21(2)17-23(22(33)3)18-24(20-30)29(34)31-25-9-8-10-28(19-25)38(35,36)32-15-6-5-7-16-32/h8-14,17-19H,4-7,15-16H2,1-3H3,(H,31,34)/b24-18-
• InChIKey: WAPFVJJBNYHYGJ-MOHJPFBDSA-N
• XLogP: 5.21
• TPSA: 104.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 84582781) is (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is CCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)c2C)cc1.

What is the InChIKey of (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The InChIKey is WAPFVJJBNYHYGJ-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-4-37-27-13-11-26(12-14-27)33-21(2)17-23(22(33)3)18-24(20-30)29(34)31-25-9-8-10-28(19-25)38(35,36)32-15-6-5-7-16-32/h8-14,17-19H,4-7,15-16H2,1-3H3,(H,31,34)/b24-18-.

What are the key properties of (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 532.67 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 84582781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).