2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide

C14H12Br2INO2S — CID 81435963

IUPAC2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)Nc2ccc(I)cc2C)cc1Br
InChIInChI=1S/C14H12Br2INO2S/c1-8-6-12(16)14(7-11(8)15)21(19,20)18-13-4-3-10(17)5-9(13)2/h3-7,18H,1-2H3
InChIKeyDBBYQHFYYIIWOW-UHFFFAOYSA-N
MW545.03 g/mol
LogP5.23
Rot. Bonds3

About 2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide (PubChem CID 81435963) has the molecular formula C14H12Br2INO2S and a molecular weight of 545.03 g/mol. Its IUPAC name is 2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide
PubChem CID81435963
Molecular FormulaC14H12Br2INO2S
Molecular Weight545.03 g/mol
Exact Mass542.80
IUPAC Name2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)Nc2ccc(I)cc2C)cc1Br
InChIInChI=1S/C14H12Br2INO2S/c1-8-6-12(16)14(7-11(8)15)21(19,20)18-13-4-3-10(17)5-9(13)2/h3-7,18H,1-2H3
InChIKeyDBBYQHFYYIIWOW-UHFFFAOYSA-N
XLogP5.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 55.23
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

2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide
CID 81327829
2-bromo-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 3513589
2,5-dibromo-N-(4-chloro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 81428591
2,5-dibromo-N-(2-bromo-5-methylphenyl)-4-methylbenzenesulfonamide
CID 82746274
2,5-dibromo-N-(2-bromo-4-chlorophenyl)-4-methylbenzenesulfonamide
CID 81319576
2,5-dibromo-N-(5-iodo-2-pyridinyl)-4-methylbenzenesulfonamide
CID 81326894
2,5-dibromo-N-(2,4-dichlorophenyl)-4-methylbenzenesulfonamide
CID 81427013
2,5-dibromo-4-methyl-N-(3-methyl-4-pyridinyl)benzenesulfonamide
CID 80708249
N-(2-aminophenyl)-2,5-dibromo-4-methylbenzenesulfonamide
CID 81327386
N-(4-aminophenyl)-2,5-dibromo-4-methylbenzenesulfonamide
CID 81327224
4-bromo-2,6-dichloro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 60640804
N-(4-iodo-2-methylphenyl)-2-methoxybenzenesulfonamide
CID 47104373

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide (CID 81435963) is 2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)Nc2ccc(I)cc2C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide?
The InChIKey is DBBYQHFYYIIWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2INO2S/c1-8-6-12(16)14(7-11(8)15)21(19,20)18-13-4-3-10(17)5-9(13)2/h3-7,18H,1-2H3.
What are the key properties of 2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide has a molecular weight of 545.03 g/mol, XLogP of 5.23, 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-iodo-2-methylphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 81435963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).