1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one

C15H21FN2O3S — CID 110610609

IUPAC1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCN1CCN(C(=O)CCS(C)(=O)=O)CC1c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O3S/c1-17-8-9-18(15(19)7-10-22(2,20)21)11-14(17)12-3-5-13(16)6-4-12/h3-6,14H,7-11H2,1-2H3
InChIKeyFRMQDIAHKSQANC-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.08
Rot. Bonds4

About 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one

1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 110610609) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID110610609
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCN1CCN(C(=O)CCS(C)(=O)=O)CC1c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O3S/c1-17-8-9-18(15(19)7-10-22(2,20)21)11-14(17)12-3-5-13(16)6-4-12/h3-6,14H,7-11H2,1-2H3
InChIKeyFRMQDIAHKSQANC-UHFFFAOYSA-N
XLogP1.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-fluorophenyl)morpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 131913070
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110631963
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110617335
3-(benzenesulfonyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416820
3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one
CID 110617347
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbutan-1-one
CID 110610580
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110610624
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110629304
(2R)-2-(4-fluorophenyl)-1-methyl-4-(trifluoromethylsulfonyl)piperazine
CID 145285160
[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 84513587
3-(4-fluorophenyl)-4-methyl-N-(3-methylbutyl)piperazine-1-carboxamide
CID 110617343
3-(4-fluorophenyl)-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110602930

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one (CID 110610609) is 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one is CN1CCN(C(=O)CCS(C)(=O)=O)CC1c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is FRMQDIAHKSQANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-17-8-9-18(15(19)7-10-22(2,20)21)11-14(17)12-3-5-13(16)6-4-12/h3-6,14H,7-11H2,1-2H3.
What are the key properties of 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 328.41 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 110610609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).