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

C13H19F2N3O2S — CID 107520951

IUPAC1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
SMILESCS(=O)(=O)N1CCN(CC(N)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H19F2N3O2S/c1-21(19,20)18-6-4-17(5-7-18)9-13(16)10-2-3-11(14)12(15)8-10/h2-3,8,13H,4-7,9,16H2,1H3
InChIKeyRESZZIQOZVEIKT-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.54
Rot. Bonds4

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

1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine (PubChem CID 107520951) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
PubChem CID107520951
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
SMILESCS(=O)(=O)N1CCN(CC(N)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H19F2N3O2S/c1-21(19,20)18-6-4-17(5-7-18)9-13(16)10-2-3-11(14)12(15)8-10/h2-3,8,13H,4-7,9,16H2,1H3
InChIKeyRESZZIQOZVEIKT-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

1-(4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 62992058
2-(4-methylsulfonylpiperazin-1-yl)-1-thiophen-2-ylethanamine
CID 115287841
2-(3-tert-butylpyrrolidin-1-yl)-1-(3,4-difluorophenyl)ethanamine
CID 107521958
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612155
2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 63649121
3-[2-amino-2-(3,4-difluorophenyl)ethyl]pyrimidin-4-one
CID 107522672
1-(3,4-difluorophenyl)-2-(2-propan-2-ylpyrrolidin-1-yl)ethanamine
CID 107521582
1-(2,5-difluorophenyl)-2-[4-(2-methylpropyl)piperazin-1-yl]ethanamine
CID 107520830
1-(3,4-difluorophenyl)butane-1,3-diamine
CID 116933240
4-methyl-1-(4-methylsulfonylpiperazin-1-yl)pentan-2-amine
CID 63004932
1-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 16792692
2-(3,5-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 106528646

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine (CID 107520951) is 1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine is CS(=O)(=O)N1CCN(CC(N)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The InChIKey is RESZZIQOZVEIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c1-21(19,20)18-6-4-17(5-7-18)9-13(16)10-2-3-11(14)12(15)8-10/h2-3,8,13H,4-7,9,16H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
1-(3,4-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 1-(3,4-difluorophenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 107520951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).