N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide

C26H34N6O5S — CID 46079330

About N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide (PubChem CID 46079330) has the molecular formula C26H34N6O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide
• PubChem CID: 46079330
• Molecular Formula: C26H34N6O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.23
• IUPAC Name: N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide
• SMILES: CCN1CCN(c2c(CN(CCOC)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)CC1
• InChI: InChI=1S/C26H34N6O5S/c1-4-28-14-16-29(17-15-28)26-25(21(2)27-31(26)22-8-6-5-7-9-22)20-30(18-19-37-3)38(35,36)24-12-10-23(11-13-24)32(33)34/h5-13H,4,14-20H2,1-3H3
• InChIKey: REDXDWVQOIXWNG-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 114.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide?

The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide (CID 46079330) is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide?

The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide is CCN1CCN(c2c(CN(CCOC)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)nn2-c2ccccc2)CC1.

What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide?

The InChIKey is REDXDWVQOIXWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5S/c1-4-28-14-16-29(17-15-28)26-25(21(2)27-31(26)22-8-6-5-7-9-22)20-30(18-19-37-3)38(35,36)24-12-10-23(11-13-24)32(33)34/h5-13H,4,14-20H2,1-3H3.

What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide?

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide has a molecular weight of 542.66 g/mol, XLogP of 3.07, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 46079330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).