4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide

C13H12FN3O4S — CID 8852567

IUPAC4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O4S/c1-15-22(20,21)11-6-7-12(13(8-11)17(18)19)16-10-4-2-9(14)3-5-10/h2-8,15-16H,1H3
InChIKeyPPADCYXTKPAXCS-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.39
Rot. Bonds5

About 4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide

4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 8852567) has the molecular formula C13H12FN3O4S and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID8852567
Molecular FormulaC13H12FN3O4S
Molecular Weight325.32 g/mol
Exact Mass325.05
IUPAC Name4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O4S/c1-15-22(20,21)11-6-7-12(13(8-11)17(18)19)16-10-4-2-9(14)3-5-10/h2-8,15-16H,1H3
InChIKeyPPADCYXTKPAXCS-UHFFFAOYSA-N
XLogP2.39
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
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

Disperse Yellow 42
CID 21201
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 459019
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
Oryzalin metabolite UN-1
CID 139594158
Oryzalin metabolite OR-4
CID 139594459
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide (CID 8852567) is 4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is PPADCYXTKPAXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4S/c1-15-22(20,21)11-6-7-12(13(8-11)17(18)19)16-10-4-2-9(14)3-5-10/h2-8,15-16H,1H3.
What are the key properties of 4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide?
4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 325.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 8852567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).