1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine

C27H32N2O4S — CID 54586670

IUPAC1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine
SMILESCCOCCOc1cc(-c2ccccc2)ccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H32N2O4S/c1-2-32-19-20-33-27-21-25(24-11-7-4-8-12-24)13-14-26(27)28-15-17-29(18-16-28)34(30,31)22-23-9-5-3-6-10-23/h3-14,21H,2,15-20,22H2,1H3
InChIKeyLWEBUIWNAVSZAT-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.42
Rot. Bonds10

About 1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine

1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine (PubChem CID 54586670) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine
PubChem CID54586670
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine
SMILESCCOCCOc1cc(-c2ccccc2)ccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H32N2O4S/c1-2-32-19-20-33-27-21-25(24-11-7-4-8-12-24)13-14-26(27)28-15-17-29(18-16-28)34(30,31)22-23-9-5-3-6-10-23/h3-14,21H,2,15-20,22H2,1H3
InChIKeyLWEBUIWNAVSZAT-UHFFFAOYSA-N
XLogP4.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine (CID 54586670) is 1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine is CCOCCOc1cc(-c2ccccc2)ccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine?
The InChIKey is LWEBUIWNAVSZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-2-32-19-20-33-27-21-25(24-11-7-4-8-12-24)13-14-26(27)28-15-17-29(18-16-28)34(30,31)22-23-9-5-3-6-10-23/h3-14,21H,2,15-20,22H2,1H3.
What are the key properties of 1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine?
1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine has a molecular weight of 480.63 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[2-(2-ethoxyethoxy)-4-phenylphenyl]piperazine is sourced from PubChem (CID 54586670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).