N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide

C13H11BrINO2S — CID 114259559

IUPACN-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(I)cc2Br)cc1
InChIInChI=1S/C13H11BrINO2S/c1-9-2-5-11(6-3-9)19(17,18)16-13-7-4-10(15)8-12(13)14/h2-8,16H,1H3
InChIKeyHXGRIKUVYJCHAX-UHFFFAOYSA-N
MW452.11 g/mol
LogP4.16
Rot. Bonds3

About N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide

N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide (PubChem CID 114259559) has the molecular formula C13H11BrINO2S and a molecular weight of 452.11 g/mol. Its IUPAC name is N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide
PubChem CID114259559
Molecular FormulaC13H11BrINO2S
Molecular Weight452.11 g/mol
Exact Mass450.87
IUPAC NameN-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(I)cc2Br)cc1
InChIInChI=1S/C13H11BrINO2S/c1-9-2-5-11(6-3-9)19(17,18)16-13-7-4-10(15)8-12(13)14/h2-8,16H,1H3
InChIKeyHXGRIKUVYJCHAX-UHFFFAOYSA-N
XLogP4.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.11
LogP ≤ 54.16
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-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442
N-(2-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide
CID 845073
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370005
N-(2-bromo-4-methylphenyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 22583105
N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
CID 169370885
N-(2-bromo-4-methylphenyl)-3,5-difluorobenzenesulfonamide
CID 26979452
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
N-(4-iodo-2-methylphenyl)-4-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062619
N-(2-bromo-5-ethylsulfonylphenyl)-4-methylbenzenesulfonamide
CID 169370073

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide (CID 114259559) is N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2Br)cc1.
What is the InChIKey of N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide?
The InChIKey is HXGRIKUVYJCHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrINO2S/c1-9-2-5-11(6-3-9)19(17,18)16-13-7-4-10(15)8-12(13)14/h2-8,16H,1H3.
What are the key properties of N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide?
N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide has a molecular weight of 452.11 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 114259559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).