1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride

C12H17ClFN3O4S — CID 120714976

IUPAC1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C12H16FN3O4S.ClH/c1-14-9-4-3-7-15(8-9)21(19,20)12-10(13)5-2-6-11(12)16(17)18;/h2,5-6,9,14H,3-4,7-8H2,1H3;1H
InChIKeyHTZZFDQMFHYFJU-UHFFFAOYSA-N
MW353.80 g/mol
LogP1.53
Rot. Bonds4

About 1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride

1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride (PubChem CID 120714976) has the molecular formula C12H17ClFN3O4S and a molecular weight of 353.80 g/mol. Its IUPAC name is 1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
PubChem CID120714976
Molecular FormulaC12H17ClFN3O4S
Molecular Weight353.80 g/mol
Exact Mass353.06
IUPAC Name1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C12H16FN3O4S.ClH/c1-14-9-4-3-7-15(8-9)21(19,20)12-10(13)5-2-6-11(12)16(17)18;/h2,5-6,9,14H,3-4,7-8H2,1H3;1H
InChIKeyHTZZFDQMFHYFJU-UHFFFAOYSA-N
XLogP1.53
TPSA92.55 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 ≤ 51.53
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-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714737
1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984478
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-amine
CID 119959190
1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714823
1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779606
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
N-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714757
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
(3S)-N-(3,4-difluorophenyl)-1-(2,6-difluorophenyl)sulfonylpiperidin-3-amine
CID 42190519
1-(2,6-difluorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979763
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
The IUPAC name of 1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride (CID 120714976) is 1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
The canonical SMILES for 1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride is CNC1CCCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of 1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
The InChIKey is HTZZFDQMFHYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S.ClH/c1-14-9-4-3-7-15(8-9)21(19,20)12-10(13)5-2-6-11(12)16(17)18;/h2,5-6,9,14H,3-4,7-8H2,1H3;1H.
What are the key properties of 1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride has a molecular weight of 353.80 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 120714976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).