2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one

C18H28FN3O5S — CID 123258147

IUPAC2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
SMILESCN(C(CCCO)C(=O)N1CCN(S(C)(=O)=O)CC1)C(O)c1ccc(F)cc1
InChIInChI=1S/C18H28FN3O5S/c1-20(17(24)14-5-7-15(19)8-6-14)16(4-3-13-23)18(25)21-9-11-22(12-10-21)28(2,26)27/h5-8,16-17,23-24H,3-4,9-13H2,1-2H3
InChIKeySQGLOHYTEGOMQI-UHFFFAOYSA-N
MW417.50 g/mol
LogP-0.01
Rot. Bonds8

About 2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one

2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one (PubChem CID 123258147) has the molecular formula C18H28FN3O5S and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
PubChem CID123258147
Molecular FormulaC18H28FN3O5S
Molecular Weight417.50 g/mol
Exact Mass417.17
IUPAC Name2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
SMILESCN(C(CCCO)C(=O)N1CCN(S(C)(=O)=O)CC1)C(O)c1ccc(F)cc1
InChIInChI=1S/C18H28FN3O5S/c1-20(17(24)14-5-7-15(19)8-6-14)16(4-3-13-23)18(25)21-9-11-22(12-10-21)28(2,26)27/h5-8,16-17,23-24H,3-4,9-13H2,1-2H3
InChIKeySQGLOHYTEGOMQI-UHFFFAOYSA-N
XLogP-0.01
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 123723921
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N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
CID 123220711
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CID 1246525
4-fluoro-N-[5-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123672364
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 106591144
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217
6-(4-fluorophenyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 121051551
2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79620266
2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride
CID 120666957
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 75447544
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one (CID 123258147) is 2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one is CN(C(CCCO)C(=O)N1CCN(S(C)(=O)=O)CC1)C(O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one?
The InChIKey is SQGLOHYTEGOMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O5S/c1-20(17(24)14-5-7-15(19)8-6-14)16(4-3-13-23)18(25)21-9-11-22(12-10-21)28(2,26)27/h5-8,16-17,23-24H,3-4,9-13H2,1-2H3.
What are the key properties of 2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one?
2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one has a molecular weight of 417.50 g/mol, XLogP of -0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 123258147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).