4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate

C27H37BrN4O4S — CID 3409636

About 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate

4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate (PubChem CID 3409636) has the molecular formula C27H37BrN4O4S and a molecular weight of 593.59 g/mol. Its IUPAC name is 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate.

Molecular Properties

• Compound Name: 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate
• PubChem CID: 3409636
• Molecular Formula: C27H37BrN4O4S
• Molecular Weight: 593.59 g/mol
• Exact Mass: 592.17
• IUPAC Name: 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate
• SMILES: CC(C)(C)c1cc(C=NNC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc(C(C)(C)C)c1[O-]
• InChI: InChI=1S/C27H37BrN4O4S/c1-26(2,3)22-15-19(16-23(25(22)34)27(4,5)6)17-29-30-24(33)18-31-11-13-32(14-12-31)37(35,36)21-9-7-20(28)8-10-21/h7-10,15-17,34H,11-14,18H2,1-6H3,(H,30,33)
• InChIKey: PYSJQEBZVWBJSU-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate?

The IUPAC name of 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate (CID 3409636) is 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate.

What is the SMILES notation for 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate?

The canonical SMILES for 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate is CC(C)(C)c1cc(C=NNC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc(C(C)(C)C)c1[O-].

What is the InChIKey of 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate?

The InChIKey is PYSJQEBZVWBJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN4O4S/c1-26(2,3)22-15-19(16-23(25(22)34)27(4,5)6)17-29-30-24(33)18-31-11-13-32(14-12-31)37(35,36)21-9-7-20(28)8-10-21/h7-10,15-17,34H,11-14,18H2,1-6H3,(H,30,33).

What are the key properties of 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate?

4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate has a molecular weight of 593.59 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate is sourced from PubChem (CID 3409636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).