1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine

C22H30N2O4S — CID 2921330

IUPAC1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)cc1
InChIInChI=1S/C22H30N2O4S/c1-3-5-18-28-19-10-12-20(13-11-19)29(25,26)24-16-14-23(15-17-24)21-8-6-7-9-22(21)27-4-2/h6-13H,3-5,14-18H2,1-2H3
InChIKeyZUFIZZCWBPYZKE-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.78
Rot. Bonds9

About 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine

1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine (PubChem CID 2921330) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
PubChem CID2921330
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)cc1
InChIInChI=1S/C22H30N2O4S/c1-3-5-18-28-19-10-12-20(13-11-19)29(25,26)24-16-14-23(15-17-24)21-8-6-7-9-22(21)27-4-2/h6-13H,3-5,14-18H2,1-2H3
InChIKeyZUFIZZCWBPYZKE-UHFFFAOYSA-N
XLogP3.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine?
The IUPAC name of 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine (CID 2921330) is 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine.
What is the SMILES notation for 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine?
The canonical SMILES for 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine is CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine?
The InChIKey is ZUFIZZCWBPYZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-3-5-18-28-19-10-12-20(13-11-19)29(25,26)24-16-14-23(15-17-24)21-8-6-7-9-22(21)27-4-2/h6-13H,3-5,14-18H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine?
1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine has a molecular weight of 418.56 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine is sourced from PubChem (CID 2921330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).