3-(2-bromo-4-methylphenyl)benzenesulfonamide

C13H12BrNO2S — CID 142778960

IUPAC3-(2-bromo-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(-c2cccc(S(N)(=O)=O)c2)c(Br)c1
InChIInChI=1S/C13H12BrNO2S/c1-9-5-6-12(13(14)7-9)10-3-2-4-11(8-10)18(15,16)17/h2-8H,1H3,(H2,15,16,17)
InChIKeyZDRZRYHKHSHYRG-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.07
Rot. Bonds2

About 3-(2-bromo-4-methylphenyl)benzenesulfonamide

3-(2-bromo-4-methylphenyl)benzenesulfonamide (PubChem CID 142778960) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)benzenesulfonamide
PubChem CID142778960
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name3-(2-bromo-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(-c2cccc(S(N)(=O)=O)c2)c(Br)c1
InChIInChI=1S/C13H12BrNO2S/c1-9-5-6-12(13(14)7-9)10-3-2-4-11(8-10)18(15,16)17/h2-8H,1H3,(H2,15,16,17)
InChIKeyZDRZRYHKHSHYRG-UHFFFAOYSA-N
XLogP3.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-(2-bromo-4-methylphenyl)benzenesulfonamide (CID 142778960) is 3-(2-bromo-4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)benzenesulfonamide is Cc1ccc(-c2cccc(S(N)(=O)=O)c2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)benzenesulfonamide?
The InChIKey is ZDRZRYHKHSHYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-9-5-6-12(13(14)7-9)10-3-2-4-11(8-10)18(15,16)17/h2-8H,1H3,(H2,15,16,17).
What are the key properties of 3-(2-bromo-4-methylphenyl)benzenesulfonamide?
3-(2-bromo-4-methylphenyl)benzenesulfonamide has a molecular weight of 326.22 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 142778960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).