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

C19H28FN3O3S — CID 8679846

IUPAC2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CN1CCCCCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H28FN3O3S/c20-17-7-6-8-18(15-17)27(25,26)23-13-11-22(12-14-23)19(24)16-21-9-4-2-1-3-5-10-21/h6-8,15H,1-5,9-14,16H2
InChIKeyLAHRYDBQOFMCOT-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.92
Rot. Bonds4

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

2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 8679846) has the molecular formula C19H28FN3O3S and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID8679846
Molecular FormulaC19H28FN3O3S
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Name2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CN1CCCCCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H28FN3O3S/c20-17-7-6-8-18(15-17)27(25,26)23-13-11-22(12-14-23)19(24)16-21-9-4-2-1-3-5-10-21/h6-8,15H,1-5,9-14,16H2
InChIKeyLAHRYDBQOFMCOT-UHFFFAOYSA-N
XLogP1.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826169
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55512311
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
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
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 9369420
2-(2,4-dichlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22831097
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037
2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369516
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 41292185

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 8679846) is 2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CN1CCCCCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is LAHRYDBQOFMCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3S/c20-17-7-6-8-18(15-17)27(25,26)23-13-11-22(12-14-23)19(24)16-21-9-4-2-1-3-5-10-21/h6-8,15H,1-5,9-14,16H2.
What are the key properties of 2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 8679846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).