4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide

C12H16FN3O4S — CID 67992994

IUPAC4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O4S/c1-14-21(19,20)10-2-3-11(12(8-10)16(17)18)15-6-4-9(13)5-7-15/h2-3,8-9,14H,4-7H2,1H3
InChIKeyHSODZPJIFVUPLB-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.44
Rot. Bonds4

About 4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide

4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 67992994) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID67992994
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O4S/c1-14-21(19,20)10-2-3-11(12(8-10)16(17)18)15-6-4-9(13)5-7-15/h2-3,8-9,14H,4-7H2,1H3
InChIKeyHSODZPJIFVUPLB-UHFFFAOYSA-N
XLogP1.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.44
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

N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 133406415
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133479469
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 55447351

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 67992994) is 4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC(F)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is HSODZPJIFVUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-14-21(19,20)10-2-3-11(12(8-10)16(17)18)15-6-4-9(13)5-7-15/h2-3,8-9,14H,4-7H2,1H3.
What are the key properties of 4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 317.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67992994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).