1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine

C20H26N2O2S — CID 1340077

IUPAC1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine
SMILESCCc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2O2S/c1-2-18-8-10-19(11-9-18)16-21-12-14-22(15-13-21)25(23,24)17-20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3
InChIKeyASXVFAPMGNFRLV-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.90
Rot. Bonds6

About 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine

1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine (PubChem CID 1340077) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine
PubChem CID1340077
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine
SMILESCCc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2O2S/c1-2-18-8-10-19(11-9-18)16-21-12-14-22(15-13-21)25(23,24)17-20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3
InChIKeyASXVFAPMGNFRLV-UHFFFAOYSA-N
XLogP2.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine (CID 1340077) is 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine is CCc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine?
The InChIKey is ASXVFAPMGNFRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-2-18-8-10-19(11-9-18)16-21-12-14-22(15-13-21)25(23,24)17-20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3.
What are the key properties of 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine?
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine has a molecular weight of 358.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine is sourced from PubChem (CID 1340077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).