3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide

C13H12Br2N2O4S2 — CID 70563449

IUPAC3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1cc(Br)c(N)cc1Br
InChIInChI=1S/C13H12Br2N2O4S2/c1-7-2-3-8(23(17,20)21)4-12(7)22(18,19)13-6-9(14)11(16)5-10(13)15/h2-6H,16H2,1H3,(H2,17,20,21)
InChIKeyXPGBRESVYIINBN-UHFFFAOYSA-N
MW484.19 g/mol
LogP2.58
Rot. Bonds3

About 3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide

3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide (PubChem CID 70563449) has the molecular formula C13H12Br2N2O4S2 and a molecular weight of 484.19 g/mol. Its IUPAC name is 3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide
PubChem CID70563449
Molecular FormulaC13H12Br2N2O4S2
Molecular Weight484.19 g/mol
Exact Mass481.86
IUPAC Name3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1cc(Br)c(N)cc1Br
InChIInChI=1S/C13H12Br2N2O4S2/c1-7-2-3-8(23(17,20)21)4-12(7)22(18,19)13-6-9(14)11(16)5-10(13)15/h2-6H,16H2,1H3,(H2,17,20,21)
InChIKeyXPGBRESVYIINBN-UHFFFAOYSA-N
XLogP2.58
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.19
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 70565930
3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 70565114
3-(4-amino-3,5-dichlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 70564740
3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide
CID 70564158
3-N,4-dimethylbenzene-1,3-disulfonamide
CID 43363677
2-methyl-5-methylsulfonylbenzenesulfonamide
CID 597880
5-(4-chlorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 877222
4-hydroxy-3-methylbenzenesulfonamide
CID 57108308
2,5-dibromo-4-methylaniline
CID 15752291
4-bromo-3-propylsulfonylbenzenesulfonamide
CID 54596102
3-amino-4-[2-(2-methylphenyl)ethylamino]benzenesulfonamide
CID 79756339
4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)benzenesulfonamide
CID 82900100

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide (CID 70563449) is 3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1cc(Br)c(N)cc1Br.
What is the InChIKey of 3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide?
The InChIKey is XPGBRESVYIINBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O4S2/c1-7-2-3-8(23(17,20)21)4-12(7)22(18,19)13-6-9(14)11(16)5-10(13)15/h2-6H,16H2,1H3,(H2,17,20,21).
What are the key properties of 3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide?
3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide has a molecular weight of 484.19 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 70563449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).