1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine

C18H25FN4O2S — CID 90561950

IUPAC1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine
SMILESCCc1nccn1CCN1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H25FN4O2S/c1-2-18-20-6-7-22(18)11-8-21-9-12-23(13-10-21)26(24,25)15-16-4-3-5-17(19)14-16/h3-7,14H,2,8-13,15H2,1H3
InChIKeyYRYYCSZSFUEQRP-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.73
Rot. Bonds7

About 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine

1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine (PubChem CID 90561950) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine
PubChem CID90561950
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC Name1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine
SMILESCCc1nccn1CCN1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H25FN4O2S/c1-2-18-20-6-7-22(18)11-8-21-9-12-23(13-10-21)26(24,25)15-16-4-3-5-17(19)14-16/h3-7,14H,2,8-13,15H2,1H3
InChIKeyYRYYCSZSFUEQRP-UHFFFAOYSA-N
XLogP1.73
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(4-fluorophenyl)methylsulfonyl]piperazine
CID 90561951
1-[(3-fluorophenyl)methylsulfonyl]-4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine
CID 90560937
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)piperazine
CID 121094988
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine
CID 90533594
1-(benzenesulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561892
1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
CID 90534098
4-[2-(2-ethylimidazol-1-yl)ethyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 90561908
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane
CID 91834484
1-(4-bromophenyl)sulfonyl-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561896
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 91839151
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane
CID 71790626

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine (CID 90561950) is 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine is CCc1nccn1CCN1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine?
The InChIKey is YRYYCSZSFUEQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-2-18-20-6-7-22(18)11-8-21-9-12-23(13-10-21)26(24,25)15-16-4-3-5-17(19)14-16/h3-7,14H,2,8-13,15H2,1H3.
What are the key properties of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine?
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine has a molecular weight of 380.49 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 90561950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).