3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

C13H10F2N2O5S — CID 22465707

IUPAC3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(F)c(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H10F2N2O5S/c1-22-9-4-2-8(3-5-9)16-23(20,21)10-6-11(14)13(15)12(7-10)17(18)19/h2-7,16H,1H3
InChIKeyFEBSNZXLIFIQMR-UHFFFAOYSA-N
MW344.30 g/mol
LogP2.68
Rot. Bonds5

About 3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 22465707) has the molecular formula C13H10F2N2O5S and a molecular weight of 344.30 g/mol. Its IUPAC name is 3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID22465707
Molecular FormulaC13H10F2N2O5S
Molecular Weight344.30 g/mol
Exact Mass344.03
IUPAC Name3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(F)c(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H10F2N2O5S/c1-22-9-4-2-8(3-5-9)16-23(20,21)10-6-11(14)13(15)12(7-10)17(18)19/h2-7,16H,1H3
InChIKeyFEBSNZXLIFIQMR-UHFFFAOYSA-N
XLogP2.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.68
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

3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465638
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
4-methoxy-N-(3,4,5-trifluorophenyl)benzenesulfonamide
CID 3876115
N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide
CID 27993402
3-fluoro-N-(4-methoxyphenyl)-4-propan-2-yloxybenzenesulfonamide
CID 110758244
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 2947742
4-(2-cyclohexylidenehydrazinyl)-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4627079
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
2,3,4,5-tetrafluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 15485024
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148015
4-methyl-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 7938995
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 22465707) is 3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc(F)c(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is FEBSNZXLIFIQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O5S/c1-22-9-4-2-8(3-5-9)16-23(20,21)10-6-11(14)13(15)12(7-10)17(18)19/h2-7,16H,1H3.
What are the key properties of 3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 344.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 22465707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).