1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine

C16H21FN4O2S — CID 90533594

IUPAC1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C16H21FN4O2S/c17-16-3-1-2-15(12-16)13-24(22,23)21-10-8-19(9-11-21)6-7-20-5-4-18-14-20/h1-5,12,14H,6-11,13H2
InChIKeyJJYKTABGZRUZKA-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.17
Rot. Bonds6

About 1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine

1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine (PubChem CID 90533594) has the molecular formula C16H21FN4O2S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine
PubChem CID90533594
Molecular FormulaC16H21FN4O2S
Molecular Weight352.43 g/mol
Exact Mass352.14
IUPAC Name1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C16H21FN4O2S/c17-16-3-1-2-15(12-16)13-24(22,23)21-10-8-19(9-11-21)6-7-20-5-4-18-14-20/h1-5,12,14H,6-11,13H2
InChIKeyJJYKTABGZRUZKA-UHFFFAOYSA-N
XLogP1.17
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzylsulfonyl-4-(2-imidazol-1-ylethyl)piperazine
CID 90533564
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)piperazine
CID 121094988
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine
CID 90561950
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane
CID 71790626
1-[(3-fluorophenyl)methylsulfonyl]-4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine
CID 90560937
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 56513139
1-[(4-fluorophenyl)methylsulfonyl]-4-(imidazol-1-ylmethyl)piperidine
CID 90493928
1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 24746587
1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine
CID 56587176
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine?
The IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine (CID 90533594) is 1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine.
What is the SMILES notation for 1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine?
The canonical SMILES for 1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine is O=S(=O)(Cc1cccc(F)c1)N1CCN(CCn2ccnc2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine?
The InChIKey is JJYKTABGZRUZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S/c17-16-3-1-2-15(12-16)13-24(22,23)21-10-8-19(9-11-21)6-7-20-5-4-18-14-20/h1-5,12,14H,6-11,13H2.
What are the key properties of 1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine?
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine has a molecular weight of 352.43 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine is sourced from PubChem (CID 90533594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).