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

C13H9F3N2O5S — CID 22465638

IUPAC3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(F)c(F)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C13H9F3N2O5S/c1-23-12-3-2-7(4-9(12)14)17-24(21,22)8-5-10(15)13(16)11(6-8)18(19)20/h2-6,17H,1H3
InChIKeyADUDCACBCWTINI-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.82
Rot. Bonds5

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

3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 22465638) has the molecular formula C13H9F3N2O5S and a molecular weight of 362.29 g/mol. Its IUPAC name is 3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID22465638
Molecular FormulaC13H9F3N2O5S
Molecular Weight362.29 g/mol
Exact Mass362.02
IUPAC Name3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(F)c(F)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C13H9F3N2O5S/c1-23-12-3-2-7(4-9(12)14)17-24(21,22)8-5-10(15)13(16)11(6-8)18(19)20/h2-6,17H,1H3
InChIKeyADUDCACBCWTINI-UHFFFAOYSA-N
XLogP2.82
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.82
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-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465707
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
N-(4-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109264
N-(3-amino-4-fluorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 43604875
4-methoxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7938669
N-(4-bromo-3-methylphenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 39825061
N-acetyl-N-[2,3-difluoro-4-[(3-fluoro-4-methoxyphenyl)sulfamoyl]-6-nitrophenyl]acetamide
CID 22465641
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
3-fluoro-4-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 19109258
N-(4-amino-3-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 43604461
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
N-(4-fluoro-3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 124620748

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 22465638) is 3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc(F)c(F)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is ADUDCACBCWTINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5S/c1-23-12-3-2-7(4-9(12)14)17-24(21,22)8-5-10(15)13(16)11(6-8)18(19)20/h2-6,17H,1H3.
What are the key properties of 3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide?
3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 2.82, 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-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 22465638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).