3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

C13H19ClFN3O5S — CID 120707908

IUPAC3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCOc1c(F)cc(S(=O)(=O)NCC2CCCNC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18FN3O5S.ClH/c1-22-13-11(14)5-10(6-12(13)17(18)19)23(20,21)16-8-9-3-2-4-15-7-9;/h5-6,9,15-16H,2-4,7-8H2,1H3;1H
InChIKeyXTJJSOHCGCQKTB-UHFFFAOYSA-N
MW383.83 g/mol
LogP1.44
Rot. Bonds6

About 3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120707908) has the molecular formula C13H19ClFN3O5S and a molecular weight of 383.83 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120707908
Molecular FormulaC13H19ClFN3O5S
Molecular Weight383.83 g/mol
Exact Mass383.07
IUPAC Name3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCOc1c(F)cc(S(=O)(=O)NCC2CCCNC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18FN3O5S.ClH/c1-22-13-11(14)5-10(6-12(13)17(18)19)23(20,21)16-8-9-3-2-4-15-7-9;/h5-6,9,15-16H,2-4,7-8H2,1H3;1H
InChIKeyXTJJSOHCGCQKTB-UHFFFAOYSA-N
XLogP1.44
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 51.44
H-Bond Donors ≤ 52
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

3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968592
ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968362
3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride
CID 120725233
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609
N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 120711382
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667
3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706451
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
4-fluoro-N-[[(3S)-piperidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 124698032
4-(2-methoxyethoxy)-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968401
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780
5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120893998

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (CID 120707908) is 3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is COc1c(F)cc(S(=O)(=O)NCC2CCCNC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is XTJJSOHCGCQKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O5S.ClH/c1-22-13-11(14)5-10(6-12(13)17(18)19)23(20,21)16-8-9-3-2-4-15-7-9;/h5-6,9,15-16H,2-4,7-8H2,1H3;1H.
What are the key properties of 3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 383.83 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120707908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).