4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde

C25H44N4O5S2 — CID 174404521

About 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde

4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde (PubChem CID 174404521) has the molecular formula C25H44N4O5S2 and a molecular weight of 544.78 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde
• PubChem CID: 174404521
• Molecular Formula: C25H44N4O5S2
• Molecular Weight: 544.78 g/mol
• Exact Mass: 544.28
• IUPAC Name: 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde
• SMILES: CCN(CCCCN1CCN(S(=O)(=O)CCN(C)C)CC1C=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C25H44N4O5S2/c1-6-27(22(2)19-23-9-11-25(12-10-23)35(5,31)32)13-7-8-14-28-15-16-29(20-24(28)21-30)36(33,34)18-17-26(3)4/h9-12,21-22,24H,6-8,13-20H2,1-5H3
• InChIKey: ZYZSRGRHWIXEHY-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 98.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.78
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde?

The IUPAC name of 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde (CID 174404521) is 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde.

What is the SMILES notation for 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde?

The canonical SMILES for 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde is CCN(CCCCN1CCN(S(=O)(=O)CCN(C)C)CC1C=O)C(C)Cc1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde?

The InChIKey is ZYZSRGRHWIXEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O5S2/c1-6-27(22(2)19-23-9-11-25(12-10-23)35(5,31)32)13-7-8-14-28-15-16-29(20-24(28)21-30)36(33,34)18-17-26(3)4/h9-12,21-22,24H,6-8,13-20H2,1-5H3.

What are the key properties of 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde?

4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde has a molecular weight of 544.78 g/mol, XLogP of 1.20, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174404521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).