1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine

C20H25FN2O2S — CID 158871801

IUPAC1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine
SMILESCC(C)(c1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H25FN2O2S/c1-20(2,18-8-10-19(21)11-9-18)22-12-14-23(15-13-22)26(24,25)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3
InChIKeyJBYAGGSNXFTYEO-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.21
Rot. Bonds5

About 1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine

1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine (PubChem CID 158871801) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine
PubChem CID158871801
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC Name1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine
SMILESCC(C)(c1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H25FN2O2S/c1-20(2,18-8-10-19(21)11-9-18)22-12-14-23(15-13-22)26(24,25)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3
InChIKeyJBYAGGSNXFTYEO-UHFFFAOYSA-N
XLogP3.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine (CID 158871801) is 1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine is CC(C)(c1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine?
The InChIKey is JBYAGGSNXFTYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c1-20(2,18-8-10-19(21)11-9-18)22-12-14-23(15-13-22)26(24,25)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3.
What are the key properties of 1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine?
1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine has a molecular weight of 376.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[2-(4-fluorophenyl)propan-2-yl]piperazine is sourced from PubChem (CID 158871801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).