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

C12H17ClFN3O4S — CID 120583021

IUPAC1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C12H16FN3O4S.ClH/c1-8(14)9-5-6-15(7-9)21(19,20)11-4-2-3-10(13)12(11)16(17)18;/h2-4,8-9H,5-7,14H2,1H3;1H
InChIKeyREHLKLLDVXFAIQ-UHFFFAOYSA-N
MW353.80 g/mol
LogP1.51
Rot. Bonds4

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

1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride (PubChem CID 120583021) has the molecular formula C12H17ClFN3O4S and a molecular weight of 353.80 g/mol. Its IUPAC name is 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
PubChem CID120583021
Molecular FormulaC12H17ClFN3O4S
Molecular Weight353.80 g/mol
Exact Mass353.06
IUPAC Name1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C12H16FN3O4S.ClH/c1-8(14)9-5-6-15(7-9)21(19,20)11-4-2-3-10(13)12(11)16(17)18;/h2-4,8-9H,5-7,14H2,1H3;1H
InChIKeyREHLKLLDVXFAIQ-UHFFFAOYSA-N
XLogP1.51
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 51.51
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-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984478
1-[1-(2,3-difluorophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974696
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 115752373
1-[1-(2,3-difluorophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974697
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 115993800
1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
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-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120582967

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride (CID 120583021) is 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride is CC(N)C1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1.Cl.
What is the InChIKey of 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The InChIKey is REHLKLLDVXFAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S.ClH/c1-8(14)9-5-6-15(7-9)21(19,20)11-4-2-3-10(13)12(11)16(17)18;/h2-4,8-9H,5-7,14H2,1H3;1H.
What are the key properties of 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride has a molecular weight of 353.80 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120583021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).