(E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide

C26H33N5O5S — CID 24979598

About (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 24979598) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 24979598
• Molecular Formula: C26H33N5O5S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.22
• IUPAC Name: (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C26H33N5O5S/c1-2-28-16-18-29(19-17-28)25-12-11-23(37(35,36)30-14-4-3-5-15-30)20-24(25)27-26(32)13-8-21-6-9-22(10-7-21)31(33)34/h6-13,20H,2-5,14-19H2,1H3,(H,27,32)/b13-8+
• InChIKey: ITUWNGFOUGBZAY-MDWZMJQESA-N
• XLogP: 3.56
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 24979598) is (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide is CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is ITUWNGFOUGBZAY-MDWZMJQESA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-2-28-16-18-29(19-17-28)25-12-11-23(37(35,36)30-14-4-3-5-15-30)20-24(25)27-26(32)13-8-21-6-9-22(10-7-21)31(33)34/h6-13,20H,2-5,14-19H2,1H3,(H,27,32)/b13-8+.

What are the key properties of (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 527.65 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 24979598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).