2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine

C14H22FN3O2S — CID 63649121

IUPAC2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
SMILESCc1ccc(C(CN)N2CCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C14H22FN3O2S/c1-11-3-4-12(9-13(11)15)14(10-16)17-5-7-18(8-6-17)21(2,19)20/h3-4,9,14H,5-8,10,16H2,1-2H3
InChIKeyJANDEGURZHURTJ-UHFFFAOYSA-N
MW315.41 g/mol
LogP0.71
Rot. Bonds4

About 2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine

2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine (PubChem CID 63649121) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
PubChem CID63649121
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
SMILESCc1ccc(C(CN)N2CCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C14H22FN3O2S/c1-11-3-4-12(9-13(11)15)14(10-16)17-5-7-18(8-6-17)21(2,19)20/h3-4,9,14H,5-8,10,16H2,1-2H3
InChIKeyJANDEGURZHURTJ-UHFFFAOYSA-N
XLogP0.71
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 106528646
2-(3,5-dimethylpiperidin-1-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 63645052
2-(4-methylsulfonylpiperazin-1-yl)-2-pyridin-4-ylethanamine
CID 55133317
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 107453975
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 63649279
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 64576845
2-(4-tert-butylpiperazin-1-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 61429525
1-(4-fluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine
CID 107520960
1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 107520951
2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
CID 106817246
2-(3-chloro-4-methylphenyl)-2-piperidin-1-ylethanamine
CID 106817233
1-[(1S)-1-(3-fluoro-4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171277140

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine (CID 63649121) is 2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine is Cc1ccc(C(CN)N2CCN(S(C)(=O)=O)CC2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The InChIKey is JANDEGURZHURTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-11-3-4-12(9-13(11)15)14(10-16)17-5-7-18(8-6-17)21(2,19)20/h3-4,9,14H,5-8,10,16H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine has a molecular weight of 315.41 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 63649121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).