2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride

C12H17ClFN3O4S — CID 120722936

IUPAC2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride
SMILESCC1CCNCC1NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16FN3O4S.ClH/c1-8-5-6-14-7-10(8)15-21(19,20)12-9(13)3-2-4-11(12)16(17)18;/h2-4,8,10,14-15H,5-7H2,1H3;1H
InChIKeyJDWARYWUDYLNEM-UHFFFAOYSA-N
MW353.80 g/mol
LogP1.43
Rot. Bonds4

About 2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride

2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120722936) has the molecular formula C12H17ClFN3O4S and a molecular weight of 353.80 g/mol. Its IUPAC name is 2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride
PubChem CID120722936
Molecular FormulaC12H17ClFN3O4S
Molecular Weight353.80 g/mol
Exact Mass353.06
IUPAC Name2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride
SMILESCC1CCNCC1NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16FN3O4S.ClH/c1-8-5-6-14-7-10(8)15-21(19,20)12-9(13)3-2-4-11(12)16(17)18;/h2-4,8,10,14-15H,5-7H2,1H3;1H
InChIKeyJDWARYWUDYLNEM-UHFFFAOYSA-N
XLogP1.43
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

2-fluoro-6-methyl-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120723323
2-fluoro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960637
2,3-difluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722734
4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120723071
2,6-dimethyl-N-(4-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide
CID 120723093
3-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722663
N-(4-methylpiperidin-3-yl)-4-phenylbenzenesulfonamide;hydrochloride
CID 120722805
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 99850284
2-chloro-N-(4-methylpiperidin-3-yl)-6-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120723086
3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120722763
2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974313
3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722842

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride (CID 120722936) is 2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride is CC1CCNCC1NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is JDWARYWUDYLNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S.ClH/c1-8-5-6-14-7-10(8)15-21(19,20)12-9(13)3-2-4-11(12)16(17)18;/h2-4,8,10,14-15H,5-7H2,1H3;1H.
What are the key properties of 2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride?
2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 353.80 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120722936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).