1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine

C17H23FN4O2S — CID 90534098

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
SMILESCc1nccn1CCN1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN4O2S/c1-15-19-6-7-21(15)11-8-20-9-12-22(13-10-20)25(23,24)14-16-2-4-17(18)5-3-16/h2-7H,8-14H2,1H3
InChIKeyTXYDVARPDFPQCF-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.48
Rot. Bonds6

About 1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine

1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine (PubChem CID 90534098) has the molecular formula C17H23FN4O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
PubChem CID90534098
Molecular FormulaC17H23FN4O2S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
SMILESCc1nccn1CCN1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN4O2S/c1-15-19-6-7-21(15)11-8-20-9-12-22(13-10-20)25(23,24)14-16-2-4-17(18)5-3-16/h2-7H,8-14H2,1H3
InChIKeyTXYDVARPDFPQCF-UHFFFAOYSA-N
XLogP1.48
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine (CID 90534098) is 1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine is Cc1nccn1CCN1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine?
The InChIKey is TXYDVARPDFPQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S/c1-15-19-6-7-21(15)11-8-20-9-12-22(13-10-20)25(23,24)14-16-2-4-17(18)5-3-16/h2-7H,8-14H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine?
1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine has a molecular weight of 366.46 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 90534098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).