2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C22H29FN2O3S — CID 9369516

IUPAC2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H29FN2O3S/c23-19-2-1-3-20(11-19)29(27,28)25-6-4-24(5-7-25)21(26)15-22-12-16-8-17(13-22)10-18(9-16)14-22/h1-3,11,16-18H,4-10,12-15H2
InChIKeyHJIZYXDCIXPDKY-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.27
Rot. Bonds4

About 2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 9369516) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID9369516
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC Name2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H29FN2O3S/c23-19-2-1-3-20(11-19)29(27,28)25-6-4-24(5-7-25)21(26)15-22-12-16-8-17(13-22)10-18(9-16)14-22/h1-3,11,16-18H,4-10,12-15H2
InChIKeyHJIZYXDCIXPDKY-UHFFFAOYSA-N
XLogP3.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9368840
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 9369420
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
2-(2,4-dichlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22831097
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037
cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230370
2-(4-chlorophenyl)sulfanyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18164606
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51484112
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 9369516) is 2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is HJIZYXDCIXPDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c23-19-2-1-3-20(11-19)29(27,28)25-6-4-24(5-7-25)21(26)15-22-12-16-8-17(13-22)10-18(9-16)14-22/h1-3,11,16-18H,4-10,12-15H2.
What are the key properties of 2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 420.55 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 9369516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).