[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium

C14H14FN2O3S+ — CID 159028628

IUPAC[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium
SMILESCc1ccc(S(=O)(=O)Nc2cc([N+](C)=O)ccc2F)cc1
InChIInChI=1S/C14H14FN2O3S/c1-10-3-6-12(7-4-10)21(19,20)16-14-9-11(17(2)18)5-8-13(14)15/h3-9,16H,1-2H3/q+1
InChIKeyJILFFOHIIJPUQD-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.98
Rot. Bonds4

About [4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium

[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium (PubChem CID 159028628) has the molecular formula C14H14FN2O3S+ and a molecular weight of 309.34 g/mol. Its IUPAC name is [4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium
PubChem CID159028628
Molecular FormulaC14H14FN2O3S+
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium
SMILESCc1ccc(S(=O)(=O)Nc2cc([N+](C)=O)ccc2F)cc1
InChIInChI=1S/C14H14FN2O3S/c1-10-3-6-12(7-4-10)21(19,20)16-14-9-11(17(2)18)5-8-13(14)15/h3-9,16H,1-2H3/q+1
InChIKeyJILFFOHIIJPUQD-UHFFFAOYSA-N
XLogP2.98
TPSA66.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
CID 22774500
4-amino-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 28968050
N-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 134040597
4-fluoro-N-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 169371323
N-(2-fluoro-5-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22774503
4-ethyl-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 7516558
4-[(2S)-butan-2-yl]-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 8523559
4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 98674097
N-(2-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
CID 169371685
[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate
CID 7938410
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium?
The IUPAC name of [4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium (CID 159028628) is [4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium.
What is the SMILES notation for [4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium?
The canonical SMILES for [4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium is Cc1ccc(S(=O)(=O)Nc2cc([N+](C)=O)ccc2F)cc1.
What is the InChIKey of [4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium?
The InChIKey is JILFFOHIIJPUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN2O3S/c1-10-3-6-12(7-4-10)21(19,20)16-14-9-11(17(2)18)5-8-13(14)15/h3-9,16H,1-2H3/q+1.
What are the key properties of [4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium?
[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium has a molecular weight of 309.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium is sourced from PubChem (CID 159028628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).