1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine

C21H25FN4O2S — CID 121477833

IUPAC1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine
SMILESCCN1CCN(C2=NCCN2S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H25FN4O2S/c1-2-24-13-15-25(16-14-24)21-23-11-12-26(21)29(27,28)20-9-5-18(6-10-20)17-3-7-19(22)8-4-17/h3-10H,2,11-16H2,1H3
InChIKeyMYBHQCVWJXIRHI-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.49
Rot. Bonds4

About 1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine

1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine (PubChem CID 121477833) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine
PubChem CID121477833
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine
SMILESCCN1CCN(C2=NCCN2S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H25FN4O2S/c1-2-24-13-15-25(16-14-24)21-23-11-12-26(21)29(27,28)20-9-5-18(6-10-20)17-3-7-19(22)8-4-17/h3-10H,2,11-16H2,1H3
InChIKeyMYBHQCVWJXIRHI-UHFFFAOYSA-N
XLogP2.49
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10202354, Example 12
CID 121477799
US10202354, Example 4
CID 121477803
US10202354, Example 40
CID 121477818
US10202354, Example 11
CID 121477848
US10202354, Example 26
CID 121477853
US10202354, Example 27
CID 121477855
US10202354, Example 25
CID 121477857
1-(4-Biphenylylsulfonyl)-4-methylpiperazine
CID 871509
US10202354, Example 103
CID 121477837
US10202354, Example 107
CID 121477838
US10202354, Example 41
CID 121472695
US10202354, Example 38
CID 121472701

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine?
The IUPAC name of 1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine (CID 121477833) is 1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine.
What is the SMILES notation for 1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine?
The canonical SMILES for 1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine is CCN1CCN(C2=NCCN2S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine?
The InChIKey is MYBHQCVWJXIRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-2-24-13-15-25(16-14-24)21-23-11-12-26(21)29(27,28)20-9-5-18(6-10-20)17-3-7-19(22)8-4-17/h3-10H,2,11-16H2,1H3.
What are the key properties of 1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine?
1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine has a molecular weight of 416.52 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[1-[4-(4-fluorophenyl)phenyl]sulfonyl-4,5-dihydroimidazol-2-yl]piperazine is sourced from PubChem (CID 121477833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).