3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one

C18H26FN3O4S — CID 55940839

IUPAC3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H26FN3O4S/c1-15(16-2-4-17(19)5-3-16)14-18(23)20-6-8-21(9-7-20)27(24,25)22-10-12-26-13-11-22/h2-5,15H,6-14H2,1H3
InChIKeyKUWJHMYLLGPCGY-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.04
Rot. Bonds5

About 3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one

3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 55940839) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID55940839
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H26FN3O4S/c1-15(16-2-4-17(19)5-3-16)14-18(23)20-6-8-21(9-7-20)27(24,25)22-10-12-26-13-11-22/h2-5,15H,6-14H2,1H3
InChIKeyKUWJHMYLLGPCGY-UHFFFAOYSA-N
XLogP1.04
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 75447544
3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55923966
1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid
CID 138038194
2-[1-[3-(4-fluorophenyl)butanoyl]piperidin-4-yl]acetic acid
CID 119178715
3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one
CID 139018033
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-morpholin-4-ylethanone
CID 81348384
(3S)-3-(4-fluorophenyl)-5-morpholin-4-yl-5-oxopentanoic acid
CID 94710037
(3R)-3-(4-fluorophenyl)-1-[(3R)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347286
(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347284
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
N-cyclopropyl-2-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]-2-oxoacetamide
CID 55923503

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one (CID 55940839) is 3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one is CC(CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is KUWJHMYLLGPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-15(16-2-4-17(19)5-3-16)14-18(23)20-6-8-21(9-7-20)27(24,25)22-10-12-26-13-11-22/h2-5,15H,6-14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one?
3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 399.49 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 55940839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).