2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide

C13H10Br2INO2S — CID 81327829

IUPAC2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)Nc2ccc(I)cc2)cc1Br
InChIInChI=1S/C13H10Br2INO2S/c1-8-6-12(15)13(7-11(8)14)20(18,19)17-10-4-2-9(16)3-5-10/h2-7,17H,1H3
InChIKeyJTNYWEYKQSAKPK-UHFFFAOYSA-N
MW531.01 g/mol
LogP4.93
Rot. Bonds3

About 2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide (PubChem CID 81327829) has the molecular formula C13H10Br2INO2S and a molecular weight of 531.01 g/mol. Its IUPAC name is 2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide
PubChem CID81327829
Molecular FormulaC13H10Br2INO2S
Molecular Weight531.01 g/mol
Exact Mass528.78
IUPAC Name2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)Nc2ccc(I)cc2)cc1Br
InChIInChI=1S/C13H10Br2INO2S/c1-8-6-12(15)13(7-11(8)14)20(18,19)17-10-4-2-9(16)3-5-10/h2-7,17H,1H3
InChIKeyJTNYWEYKQSAKPK-UHFFFAOYSA-N
XLogP4.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 54.93
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-aminophenyl)-2,5-dibromo-4-methylbenzenesulfonamide
CID 81327224
2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide
CID 81435963
2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide
CID 104779619
2,5-dibromo-N-(5-iodo-2-pyridinyl)-4-methylbenzenesulfonamide
CID 81326894
2,5-dibromo-N-(3,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 81427019
5-bromo-N-(3,5-dimethylphenyl)-2,4-dimethylbenzenesulfonamide
CID 139014532
2,5-dibromo-N-(2-bromo-5-methylphenyl)-4-methylbenzenesulfonamide
CID 82746274
2,5-dibromo-4-methyl-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 81326724
2,5-dibromo-4-methyl-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 80708187
2,5-dibromo-N-(3-cyanophenyl)-4-methylbenzenesulfonamide
CID 80711667
2-bromo-4-fluoro-N-(4-iodophenyl)benzenesulfonamide
CID 47203987
2,5-dibromo-N-(4-chloro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 81428591

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide (CID 81327829) is 2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)Nc2ccc(I)cc2)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide?
The InChIKey is JTNYWEYKQSAKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2INO2S/c1-8-6-12(15)13(7-11(8)14)20(18,19)17-10-4-2-9(16)3-5-10/h2-7,17H,1H3.
What are the key properties of 2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide has a molecular weight of 531.01 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 81327829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).