4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide

C13H11BrINO2S — CID 60640765

IUPAC4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(I)c2)ccc1Br
InChIInChI=1S/C13H11BrINO2S/c1-9-7-12(5-6-13(9)14)19(17,18)16-11-4-2-3-10(15)8-11/h2-8,16H,1H3
InChIKeyFLFSSCZEJHTWSU-UHFFFAOYSA-N
MW452.11 g/mol
LogP4.16
Rot. Bonds3

About 4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide

4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide (PubChem CID 60640765) has the molecular formula C13H11BrINO2S and a molecular weight of 452.11 g/mol. Its IUPAC name is 4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide
PubChem CID60640765
Molecular FormulaC13H11BrINO2S
Molecular Weight452.11 g/mol
Exact Mass450.87
IUPAC Name4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(I)c2)ccc1Br
InChIInChI=1S/C13H11BrINO2S/c1-9-7-12(5-6-13(9)14)19(17,18)16-11-4-2-3-10(15)8-11/h2-8,16H,1H3
InChIKeyFLFSSCZEJHTWSU-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

4-bromo-N-(3-fluorophenyl)-3-methylbenzenesulfonamide
CID 7938634
4-bromo-N-(3-ethylphenyl)-3-methylbenzenesulfonamide
CID 60641368
3-amino-N-(3-iodophenyl)-4-methylbenzenesulfonamide
CID 43124457
3-[(4-bromo-3-methylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580790
4-bromo-N-(4-tert-butylphenyl)-3-methylbenzenesulfonamide
CID 7938742
4-bromo-N-(3-fluoro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 7939142
4-bromo-N-(3,5-difluorophenyl)-3-methylbenzenesulfonamide
CID 35940070
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671
4-bromo-3-methyl-N-[4-(sulfamoylmethyl)phenyl]benzenesulfonamide
CID 24650335
3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide
CID 27658180
2,4-dibromo-N-(3-iodophenyl)benzenesulfonamide
CID 60823302
4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide
CID 39341746

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide (CID 60640765) is 4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccc(I)c2)ccc1Br.
What is the InChIKey of 4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide?
The InChIKey is FLFSSCZEJHTWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrINO2S/c1-9-7-12(5-6-13(9)14)19(17,18)16-11-4-2-3-10(15)8-11/h2-8,16H,1H3.
What are the key properties of 4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide?
4-bromo-N-(3-iodophenyl)-3-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 4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 60640765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).