4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide

C12H16FN3O5S — CID 67126502

IUPAC4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC2(F)CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O5S/c13-12(3-5-15-6-4-12)8-21-11-2-1-9(22(14,19)20)7-10(11)16(17)18/h1-2,7,15H,3-6,8H2,(H2,14,19,20)
InChIKeyYTQNDDKQBOSGGV-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.71
Rot. Bonds5

About 4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide

4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide (PubChem CID 67126502) has the molecular formula C12H16FN3O5S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide
PubChem CID67126502
Molecular FormulaC12H16FN3O5S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC2(F)CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O5S/c13-12(3-5-15-6-4-12)8-21-11-2-1-9(22(14,19)20)7-10(11)16(17)18/h1-2,7,15H,3-6,8H2,(H2,14,19,20)
InChIKeyYTQNDDKQBOSGGV-UHFFFAOYSA-N
XLogP0.71
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.71
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-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
4-[(4-fluoro-2-nitrophenoxy)methyl]piperidin-4-ol
CID 81041016
N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride
CID 156699791
N-(4-fluorophenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55529140
4-[1-(fluoromethyl)cyclopropyl]-3-nitrobenzenesulfonamide
CID 175312517
4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
CID 67227511
4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile
CID 81042407
4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120896890
4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide
CID 67126715
4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide
CID 52554320
4-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide (CID 67126502) is 4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(OCC2(F)CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide?
The InChIKey is YTQNDDKQBOSGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O5S/c13-12(3-5-15-6-4-12)8-21-11-2-1-9(22(14,19)20)7-10(11)16(17)18/h1-2,7,15H,3-6,8H2,(H2,14,19,20).
What are the key properties of 4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide?
4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide has a molecular weight of 333.34 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67126502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).