[1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine

C13H18FN3O5S — CID 120718884

IUPAC[1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C13H18FN3O5S/c1-22-10-5-6-16(9(7-10)8-15)23(20,21)13-11(14)3-2-4-12(13)17(18)19/h2-4,9-10H,5-8,15H2,1H3
InChIKeyQEWDZCZGMBNFLI-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.86
Rot. Bonds5

About [1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine

[1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine (PubChem CID 120718884) has the molecular formula C13H18FN3O5S and a molecular weight of 347.37 g/mol. Its IUPAC name is [1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
PubChem CID120718884
Molecular FormulaC13H18FN3O5S
Molecular Weight347.37 g/mol
Exact Mass347.10
IUPAC Name[1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C13H18FN3O5S/c1-22-10-5-6-16(9(7-10)8-15)23(20,21)13-11(14)3-2-4-12(13)17(18)19/h2-4,9-10H,5-8,15H2,1H3
InChIKeyQEWDZCZGMBNFLI-UHFFFAOYSA-N
XLogP0.86
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,6-dichlorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718815
3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992686
[4-methoxy-1-[1-(2-nitrophenyl)ethyl]piperidin-2-yl]methanamine
CID 115963082
(4-methoxy-1-naphthalen-2-ylsulfonylpiperidin-2-yl)methanamine
CID 120718734
[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963575
1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-amine
CID 119959190
[1-(5-fluoro-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718980
[4-methoxy-1-(1H-pyrrol-3-ylsulfonyl)piperidin-2-yl]methanamine
CID 112622437
[1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
CID 120718960
[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120719012
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methoxypiperidin-2-yl]methanamine
CID 120718968
[1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120876159

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine?
The IUPAC name of [1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine (CID 120718884) is [1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine.
What is the SMILES notation for [1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine?
The canonical SMILES for [1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine is COC1CCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C(CN)C1.
What is the InChIKey of [1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine?
The InChIKey is QEWDZCZGMBNFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O5S/c1-22-10-5-6-16(9(7-10)8-15)23(20,21)13-11(14)3-2-4-12(13)17(18)19/h2-4,9-10H,5-8,15H2,1H3.
What are the key properties of [1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine?
[1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine has a molecular weight of 347.37 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine is sourced from PubChem (CID 120718884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).