2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine

C13H19F2N3O2S — CID 106528646

IUPAC2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
SMILESCS(=O)(=O)N1CCN(C(CN)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C13H19F2N3O2S/c1-21(19,20)18-4-2-17(3-5-18)13(9-16)10-6-11(14)8-12(15)7-10/h6-8,13H,2-5,9,16H2,1H3
InChIKeyWMKQAEYAHVNIMT-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.54
Rot. Bonds4

About 2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine

2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine (PubChem CID 106528646) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
PubChem CID106528646
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
SMILESCS(=O)(=O)N1CCN(C(CN)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C13H19F2N3O2S/c1-21(19,20)18-4-2-17(3-5-18)13(9-16)10-6-11(14)8-12(15)7-10/h6-8,13H,2-5,9,16H2,1H3
InChIKeyWMKQAEYAHVNIMT-UHFFFAOYSA-N
XLogP0.54
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 63649121
2-(4-methylsulfonylpiperazin-1-yl)-2-pyridin-4-ylethanamine
CID 55133317
2-(3,5-difluorophenyl)-2-piperidin-1-ylethanamine
CID 106528476
1-(3-fluorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-amine
CID 62993250
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 102839158
1-(4-fluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)propan-1-amine
CID 107520960
2-(3,5-difluorophenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanamine
CID 106528465
2-(3,5-difluorophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanamine
CID 106528795
2-(4-propan-2-ylpiperazin-1-yl)-2-(3,4,5-trifluorophenyl)ethanamine
CID 63052102
2-(3,5-difluorophenyl)-2-(2,2-dimethylthiomorpholin-4-yl)ethanamine
CID 106528783
2-(3-chloro-5-fluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)ethanamine
CID 114453224
2-(3-chloro-5-fluorophenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanamine
CID 114453410

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine (CID 106528646) is 2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine is CS(=O)(=O)N1CCN(C(CN)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The InChIKey is WMKQAEYAHVNIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c1-21(19,20)18-4-2-17(3-5-18)13(9-16)10-6-11(14)8-12(15)7-10/h6-8,13H,2-5,9,16H2,1H3.
What are the key properties of 2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine has a molecular weight of 319.38 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 106528646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).