3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide

C13H10F2INO2S — CID 3838245

IUPAC3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
SMILESCc1cc(I)ccc1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H10F2INO2S/c1-8-6-9(16)2-5-13(8)17-20(18,19)10-3-4-11(14)12(15)7-10/h2-7,17H,1H3
InChIKeyFGDBEEUJECRWMH-UHFFFAOYSA-N
MW409.20 g/mol
LogP3.68
Rot. Bonds3

About 3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide

3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide (PubChem CID 3838245) has the molecular formula C13H10F2INO2S and a molecular weight of 409.20 g/mol. Its IUPAC name is 3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
PubChem CID3838245
Molecular FormulaC13H10F2INO2S
Molecular Weight409.20 g/mol
Exact Mass408.94
IUPAC Name3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
SMILESCc1cc(I)ccc1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H10F2INO2S/c1-8-6-9(16)2-5-13(8)17-20(18,19)10-3-4-11(14)12(15)7-10/h2-7,17H,1H3
InChIKeyFGDBEEUJECRWMH-UHFFFAOYSA-N
XLogP3.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 47104375
3,4-difluoro-N-(4-fluoro-2-iodophenyl)benzenesulfonamide
CID 79766974
N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 5092333
N-(4-iodo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3729383
N-(5-bromo-2-methylphenyl)-3,4-difluorobenzenesulfonamide
CID 43806698
4-bromo-N-(4-chloro-2-methylphenyl)-3-fluorobenzenesulfonamide
CID 97161969
3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 60597563
4-chloro-N-(5-iodo-2-methylphenyl)benzenesulfonamide
CID 114257249
N-(5-amino-2-methylphenyl)-3,4-difluorobenzenesulfonamide
CID 43167025
6-chloro-N-(4-iodo-2-methylphenyl)pyridine-3-sulfonamide
CID 47104374
4-bromo-N-(2,4-dimethylphenyl)-3-fluorobenzenesulfonamide
CID 97161995
4-bromo-3-fluoro-N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 97161961

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide (CID 3838245) is 3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide is Cc1cc(I)ccc1NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide?
The InChIKey is FGDBEEUJECRWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2INO2S/c1-8-6-9(16)2-5-13(8)17-20(18,19)10-3-4-11(14)12(15)7-10/h2-7,17H,1H3.
What are the key properties of 3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide?
3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide has a molecular weight of 409.20 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 3838245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).