3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

C14H21ClFN3O5S — CID 119992686

IUPAC3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20FN3O5S.ClH/c15-12-3-1-4-13(18(19)20)14(12)24(21,22)17-8-5-11(6-9-17)23-10-2-7-16;/h1,3-4,11H,2,5-10,16H2;1H
InChIKeyWBPVTIXJPMSIAH-UHFFFAOYSA-N
MW397.86 g/mol
LogP1.67
Rot. Bonds7

About 3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (PubChem CID 119992686) has the molecular formula C14H21ClFN3O5S and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
PubChem CID119992686
Molecular FormulaC14H21ClFN3O5S
Molecular Weight397.86 g/mol
Exact Mass397.09
IUPAC Name3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20FN3O5S.ClH/c15-12-3-1-4-13(18(19)20)14(12)24(21,22)17-8-5-11(6-9-17)23-10-2-7-16;/h1,3-4,11H,2,5-10,16H2;1H
InChIKeyWBPVTIXJPMSIAH-UHFFFAOYSA-N
XLogP1.67
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-amine
CID 119959190
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712446
[1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
CID 120718884
1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779606
3-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 115553935
methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride
CID 119992911
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (CID 119992686) is 3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is Cl.NCCCOC1CCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is WBPVTIXJPMSIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O5S.ClH/c15-12-3-1-4-13(18(19)20)14(12)24(21,22)17-8-5-11(6-9-17)23-10-2-7-16;/h1,3-4,11H,2,5-10,16H2;1H.
What are the key properties of 3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 397.86 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 119992686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).