1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C13H19ClFN3O4S — CID 119984478

IUPAC1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C13H18FN3O4S.ClH/c1-9(15)10-4-3-7-16(8-10)22(20,21)13-11(14)5-2-6-12(13)17(18)19;/h2,5-6,9-10H,3-4,7-8,15H2,1H3;1H
InChIKeyPKALLVXTJIIHSN-UHFFFAOYSA-N
MW367.83 g/mol
LogP1.90
Rot. Bonds4

About 1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 119984478) has the molecular formula C13H19ClFN3O4S and a molecular weight of 367.83 g/mol. Its IUPAC name is 1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID119984478
Molecular FormulaC13H19ClFN3O4S
Molecular Weight367.83 g/mol
Exact Mass367.08
IUPAC Name1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C13H18FN3O4S.ClH/c1-9(15)10-4-3-7-16(8-10)22(20,21)13-11(14)5-2-6-12(13)17(18)19;/h2,5-6,9-10H,3-4,7-8,15H2,1H3;1H
InChIKeyPKALLVXTJIIHSN-UHFFFAOYSA-N
XLogP1.90
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714976
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583021
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-amine
CID 119959190
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188
1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
1-[1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710910
1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974584
1-[1-(2,6-dimethoxyphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710896
(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884
1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779606

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 119984478) is 1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is CC(N)C1CCCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of 1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is PKALLVXTJIIHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4S.ClH/c1-9(15)10-4-3-7-16(8-10)22(20,21)13-11(14)5-2-6-12(13)17(18)19;/h2,5-6,9-10H,3-4,7-8,15H2,1H3;1H.
What are the key properties of 1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 367.83 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119984478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).