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

C12H17ClFN3O4S — CID 120726621

IUPAC3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16FN3O4S.ClH/c1-8-10(5-3-7-14-8)15-21(19,20)11-6-2-4-9(13)12(11)16(17)18;/h2,4,6,8,10,14-15H,3,5,7H2,1H3;1H
InChIKeyZMNPOJDXTRBMEB-UHFFFAOYSA-N
MW353.80 g/mol
LogP1.57
Rot. Bonds4

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

3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120726621) has the molecular formula C12H17ClFN3O4S and a molecular weight of 353.80 g/mol. Its IUPAC name is 3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
PubChem CID120726621
Molecular FormulaC12H17ClFN3O4S
Molecular Weight353.80 g/mol
Exact Mass353.06
IUPAC Name3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16FN3O4S.ClH/c1-8-10(5-3-7-14-8)15-21(19,20)11-6-2-4-9(13)12(11)16(17)18;/h2,4,6,8,10,14-15H,3,5,7H2,1H3;1H
InChIKeyZMNPOJDXTRBMEB-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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

2,6-difluoro-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695279
N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441024
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441960
3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide
CID 115693926
4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726614
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
CID 114695261
4-fluoro-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79043193
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595
3,4-difluoro-N-[(2S,3S)-2-methylpiperidin-3-yl]benzenesulfonamide
CID 124515718

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride (CID 120726621) is 3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride is CC1NCCCC1NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].Cl.
What is the InChIKey of 3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is ZMNPOJDXTRBMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S.ClH/c1-8-10(5-3-7-14-8)15-21(19,20)11-6-2-4-9(13)12(11)16(17)18;/h2,4,6,8,10,14-15H,3,5,7H2,1H3;1H.
What are the key properties of 3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 353.80 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120726621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).