N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide

C29H31FN4O4S — CID 42676850

About N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide

N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide (PubChem CID 42676850) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide
• PubChem CID: 42676850
• Molecular Formula: C29H31FN4O4S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.21
• IUPAC Name: N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide
• SMILES: C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H31FN4O4S/c1-3-16-34(39(37,38)25-14-8-22(2)9-15-25)21-28(35)31-23-10-12-24(13-11-23)32-17-19-33(20-18-32)29(36)26-6-4-5-7-27(26)30/h3-15H,1,16-21H2,2H3,(H,31,35)
• InChIKey: CEAQQLPXCTUYGQ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide?

The IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide (CID 42676850) is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide.

What is the SMILES notation for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide?

The canonical SMILES for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide is C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide?

The InChIKey is CEAQQLPXCTUYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-3-16-34(39(37,38)25-14-8-22(2)9-15-25)21-28(35)31-23-10-12-24(13-11-23)32-17-19-33(20-18-32)29(36)26-6-4-5-7-27(26)30/h3-15H,1,16-21H2,2H3,(H,31,35).

What are the key properties of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide?

N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide has a molecular weight of 550.66 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide is sourced from PubChem (CID 42676850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).