4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine

C26H47N5O5S — CID 143534515

About 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine

4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine (PubChem CID 143534515) has the molecular formula C26H47N5O5S and a molecular weight of 541.76 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine
• PubChem CID: 143534515
• Molecular Formula: C26H47N5O5S
• Molecular Weight: 541.76 g/mol
• Exact Mass: 541.33
• IUPAC Name: 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine
• SMILES: CCOCC1CN(C)CCN1S(=O)(=O)c1c(C)cc(OC)cc1C.CN(C)CCN1CCN(C=O)CC1
• InChI: InChI=1S/C17H28N2O4S.C9H19N3O/c1-6-23-12-15-11-18(4)7-8-19(15)24(20,21)17-13(2)9-16(22-5)10-14(17)3;1-10(2)3-4-11-5-7-12(9-13)8-6-11/h9-10,15H,6-8,11-12H2,1-5H3;9H,3-8H2,1-2H3
• InChIKey: BPOZIECTMQVWRY-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 85.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.76
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine?

The IUPAC name of 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine (CID 143534515) is 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine.

What is the SMILES notation for 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine?

The canonical SMILES for 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine is CCOCC1CN(C)CCN1S(=O)(=O)c1c(C)cc(OC)cc1C.CN(C)CCN1CCN(C=O)CC1.

What is the InChIKey of 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine?

The InChIKey is BPOZIECTMQVWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S.C9H19N3O/c1-6-23-12-15-11-18(4)7-8-19(15)24(20,21)17-13(2)9-16(22-5)10-14(17)3;1-10(2)3-4-11-5-7-12(9-13)8-6-11/h9-10,15H,6-8,11-12H2,1-5H3;9H,3-8H2,1-2H3.

What are the key properties of 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine?

4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine has a molecular weight of 541.76 g/mol, XLogP of 0.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethyl]piperazine-1-carbaldehyde;2-(ethoxymethyl)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 143534515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).