3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide

C13H12Br2N2O2S — CID 115328671

IUPAC3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(Br)c(N)c2)ccc1Br
InChIInChI=1S/C13H12Br2N2O2S/c1-8-6-9(2-4-11(8)14)17-20(18,19)10-3-5-12(15)13(16)7-10/h2-7,17H,16H2,1H3
InChIKeyXTRPVZQNYPVISB-UHFFFAOYSA-N
MW420.13 g/mol
LogP3.90
Rot. Bonds3

About 3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide

3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide (PubChem CID 115328671) has the molecular formula C13H12Br2N2O2S and a molecular weight of 420.13 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
PubChem CID115328671
Molecular FormulaC13H12Br2N2O2S
Molecular Weight420.13 g/mol
Exact Mass417.90
IUPAC Name3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(Br)c(N)c2)ccc1Br
InChIInChI=1S/C13H12Br2N2O2S/c1-8-6-9(2-4-11(8)14)17-20(18,19)10-3-5-12(15)13(16)7-10/h2-7,17H,16H2,1H3
InChIKeyXTRPVZQNYPVISB-UHFFFAOYSA-N
XLogP3.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(3-fluoro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 7939142
3-amino-4-bromo-N-(5-bromo-2-methylphenyl)benzenesulfonamide
CID 115328843
3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 115328665
2-amino-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 24707503
3-amino-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide
CID 104775518
N-(4-bromo-3-methylphenyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421746
4-bromo-N-(4-tert-butylphenyl)-3-methylbenzenesulfonamide
CID 7938742
3-amino-N-(4-bromo-3-methylphenyl)-2,5-dimethylbenzenesulfonamide
CID 79884838
4-bromo-3-methyl-N-[4-(sulfamoylmethyl)phenyl]benzenesulfonamide
CID 24650335
N-(4-bromo-3-methylphenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 39825061
3-amino-4-bromo-N-thiophen-3-ylbenzenesulfonamide
CID 115329583
4-bromo-N-(3,4-dimethylphenyl)-3-fluorobenzenesulfonamide
CID 97161938

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide (CID 115328671) is 3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(Br)c(N)c2)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide?
The InChIKey is XTRPVZQNYPVISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S/c1-8-6-9(2-4-11(8)14)17-20(18,19)10-3-5-12(15)13(16)7-10/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide?
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide has a molecular weight of 420.13 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 115328671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).