4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide

C18H14FN3O5S — CID 31244284

IUPAC4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide
SMILESCN(c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O5S/c1-21(28(25,26)17-9-2-13(19)3-10-17)14-4-7-16(8-5-14)27-18-11-6-15(12-20-18)22(23)24/h2-12H,1H3
InChIKeyODXHBXUHQGBNDF-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.75
Rot. Bonds6

About 4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide

4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide (PubChem CID 31244284) has the molecular formula C18H14FN3O5S and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide
PubChem CID31244284
Molecular FormulaC18H14FN3O5S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC Name4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide
SMILESCN(c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O5S/c1-21(28(25,26)17-9-2-13(19)3-10-17)14-4-7-16(8-5-14)27-18-11-6-15(12-20-18)22(23)24/h2-12H,1H3
InChIKeyODXHBXUHQGBNDF-UHFFFAOYSA-N
XLogP3.75
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
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

N-(4-ethoxyphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99705183
5-nitro-2-[4-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]phenoxy]pyridine
CID 2798975
N-methyl-4-[(5-nitro-2-pyridinyl)oxy]aniline
CID 61027206
2-amino-N-methyl-N-(4-nitrophenyl)pyrimidine-5-sulfonamide
CID 62142843
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine
CID 132567219
2-(2,5-difluorophenoxy)-5-nitropyridine
CID 118138295
N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99695445
6-chloro-N-(4-fluorophenyl)-N-methylpyridine-3-sulfonamide
CID 47310666
4-fluoro-N-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 106934928
N-(4-bromophenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 100502341
2-(4-fluorophenoxy)-6-nitroquinoline
CID 155587947

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide (CID 31244284) is 4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide is CN(c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The InChIKey is ODXHBXUHQGBNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O5S/c1-21(28(25,26)17-9-2-13(19)3-10-17)14-4-7-16(8-5-14)27-18-11-6-15(12-20-18)22(23)24/h2-12H,1H3.
What are the key properties of 4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide has a molecular weight of 403.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 31244284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).