N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide

C13H10BrI2NO2S — CID 169370885

IUPACN-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(I)cc(Br)cc2I)cc1
InChIInChI=1S/C13H10BrI2NO2S/c1-8-2-4-10(5-3-8)20(18,19)17-13-11(15)6-9(14)7-12(13)16/h2-7,17H,1H3
InChIKeyVPQVADBDJKXRKB-UHFFFAOYSA-N
MW578.01 g/mol
LogP4.77
Rot. Bonds3

About N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide

N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide (PubChem CID 169370885) has the molecular formula C13H10BrI2NO2S and a molecular weight of 578.01 g/mol. Its IUPAC name is N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
PubChem CID169370885
Molecular FormulaC13H10BrI2NO2S
Molecular Weight578.01 g/mol
Exact Mass576.77
IUPAC NameN-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(I)cc(Br)cc2I)cc1
InChIInChI=1S/C13H10BrI2NO2S/c1-8-2-4-10(5-3-8)20(18,19)17-13-11(15)6-9(14)7-12(13)16/h2-7,17H,1H3
InChIKeyVPQVADBDJKXRKB-UHFFFAOYSA-N
XLogP4.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.01
LogP ≤ 54.77
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

N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170
N-(2,4-dichloro-6-iodophenyl)-4-methylbenzenesulfonamide
CID 169369916
N-(2,4-dibromo-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370091
N-(4-bromo-2-fluoro-6-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 169370617
N-(4-amino-2-bromo-6-methylphenyl)-4-methylbenzenesulfonamide
CID 100828238
N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide
CID 114259559
N-(3-bromo-5-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 171692220
N-[2,4-dibromo-6-(difluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169371215
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
N-(4-iodo-3-methylphenyl)-4-methylbenzenesulfonamide
CID 86078083
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 1333667
4-[(4-bromophenyl)sulfonylamino]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 1333820

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide (CID 169370885) is N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(I)cc(Br)cc2I)cc1.
What is the InChIKey of N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide?
The InChIKey is VPQVADBDJKXRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrI2NO2S/c1-8-2-4-10(5-3-8)20(18,19)17-13-11(15)6-9(14)7-12(13)16/h2-7,17H,1H3.
What are the key properties of N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide?
N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide has a molecular weight of 578.01 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169370885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).