4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide

C26H34BrN5O3S — CID 42877732

About 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide

4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide (PubChem CID 42877732) has the molecular formula C26H34BrN5O3S and a molecular weight of 576.56 g/mol. Its IUPAC name is 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide
• PubChem CID: 42877732
• Molecular Formula: C26H34BrN5O3S
• Molecular Weight: 576.56 g/mol
• Exact Mass: 575.16
• IUPAC Name: 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide
• SMILES: COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H34BrN5O3S/c1-21-25(20-31(14-7-19-35-3)36(33,34)24-12-10-22(27)11-13-24)26(30-17-15-29(2)16-18-30)32(28-21)23-8-5-4-6-9-23/h4-6,8-13H,7,14-20H2,1-3H3
• InChIKey: RWEPFHNSOUHGAN-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide (CID 42877732) is 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide is COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide?

The InChIKey is RWEPFHNSOUHGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN5O3S/c1-21-25(20-31(14-7-19-35-3)36(33,34)24-12-10-22(27)11-13-24)26(30-17-15-29(2)16-18-30)32(28-21)23-8-5-4-6-9-23/h4-6,8-13H,7,14-20H2,1-3H3.

What are the key properties of 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide?

4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 576.56 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 42877732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).