2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide

C13H9Br3FNO2S — CID 104779619

IUPAC2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)Nc2ccc(F)c(Br)c2)cc1Br
InChIInChI=1S/C13H9Br3FNO2S/c1-7-4-11(16)13(6-9(7)14)21(19,20)18-8-2-3-12(17)10(15)5-8/h2-6,18H,1H3
InChIKeyHBXNHCIEXPSRMD-UHFFFAOYSA-N
MW502.00 g/mol
LogP5.22
Rot. Bonds3

About 2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide (PubChem CID 104779619) has the molecular formula C13H9Br3FNO2S and a molecular weight of 502.00 g/mol. Its IUPAC name is 2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide
PubChem CID104779619
Molecular FormulaC13H9Br3FNO2S
Molecular Weight502.00 g/mol
Exact Mass498.79
IUPAC Name2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)Nc2ccc(F)c(Br)c2)cc1Br
InChIInChI=1S/C13H9Br3FNO2S/c1-7-4-11(16)13(6-9(7)14)21(19,20)18-8-2-3-12(17)10(15)5-8/h2-6,18H,1H3
InChIKeyHBXNHCIEXPSRMD-UHFFFAOYSA-N
XLogP5.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-N-(3-bromo-4-fluorophenyl)-4-fluoro-2-methylbenzenesulfonamide
CID 104775506
2,5-dibromo-N-(4-iodophenyl)-4-methylbenzenesulfonamide
CID 81327829
N-(3-bromo-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 115663206
N-(4-aminophenyl)-2,5-dibromo-4-methylbenzenesulfonamide
CID 81327224
2,5-dibromo-N-(3,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 81427019
2-bromo-4-fluoro-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62811743
2,5-dibromo-N-(2-bromo-4-chlorophenyl)-4-methylbenzenesulfonamide
CID 81319576
2-amino-N-(3-bromo-4-fluorophenyl)benzenesulfonamide
CID 104775446
2,5-dibromo-N-(4-chloro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 81428591
3-amino-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide
CID 104775518
2,4-dibromo-N-(3-bromo-4-methylphenyl)benzenesulfonamide
CID 63421623
2,5-dibromo-N-(2,4-dichlorophenyl)-4-methylbenzenesulfonamide
CID 81427013

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide (CID 104779619) is 2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)Nc2ccc(F)c(Br)c2)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide?
The InChIKey is HBXNHCIEXPSRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br3FNO2S/c1-7-4-11(16)13(6-9(7)14)21(19,20)18-8-2-3-12(17)10(15)5-8/h2-6,18H,1H3.
What are the key properties of 2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide has a molecular weight of 502.00 g/mol, XLogP of 5.22, 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-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 104779619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).