[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine

C13H20FN3O2S — CID 107113381

IUPAC[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
SMILESCS(=O)(=O)N1CCN(Cc2cccc(CN)c2F)CC1
InChIInChI=1S/C13H20FN3O2S/c1-20(18,19)17-7-5-16(6-8-17)10-12-4-2-3-11(9-15)13(12)14/h2-4H,5-10,15H2,1H3
InChIKeyRAOWMUSNFQXJSE-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.36
Rot. Bonds4

About [2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine

[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine (PubChem CID 107113381) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is [2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
PubChem CID107113381
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
SMILESCS(=O)(=O)N1CCN(Cc2cccc(CN)c2F)CC1
InChIInChI=1S/C13H20FN3O2S/c1-20(18,19)17-7-5-16(6-8-17)10-12-4-2-3-11(9-15)13(12)14/h2-4H,5-10,15H2,1H3
InChIKeyRAOWMUSNFQXJSE-UHFFFAOYSA-N
XLogP0.36
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]methanamine
CID 55133508
[2-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
CID 107113059
N-methyl-1-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63004193
3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline
CID 141137870
[3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107113388
[3-[(4-tert-butylpiperidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107113344
1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
CID 47023387
1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
CID 42392649
4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 103947498
[3-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-fluorophenyl]methanamine
CID 107113370
4-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 39998547
[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methanamine
CID 107113021

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine?
The IUPAC name of [2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine (CID 107113381) is [2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine?
The canonical SMILES for [2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine is CS(=O)(=O)N1CCN(Cc2cccc(CN)c2F)CC1.
What is the InChIKey of [2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine?
The InChIKey is RAOWMUSNFQXJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-20(18,19)17-7-5-16(6-8-17)10-12-4-2-3-11(9-15)13(12)14/h2-4H,5-10,15H2,1H3.
What are the key properties of [2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine?
[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine has a molecular weight of 301.39 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 107113381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).