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

C14H11BrF3NO2S — CID 98000632

IUPAC4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NO2S/c1-9-4-2-3-5-13(9)19-22(20,21)10-6-7-12(15)11(8-10)14(16,17)18/h2-8,19H,1H3
InChIKeyCEJOPALALAUMRR-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.58
Rot. Bonds3

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

4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 98000632) has the molecular formula C14H11BrF3NO2S and a molecular weight of 394.21 g/mol. Its IUPAC name is 4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID98000632
Molecular FormulaC14H11BrF3NO2S
Molecular Weight394.21 g/mol
Exact Mass392.96
IUPAC Name4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NO2S/c1-9-4-2-3-5-13(9)19-22(20,21)10-6-7-12(15)11(8-10)14(16,17)18/h2-8,19H,1H3
InChIKeyCEJOPALALAUMRR-UHFFFAOYSA-N
XLogP4.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 98000632) is 4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide is Cc1ccccc1NS(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CEJOPALALAUMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2S/c1-9-4-2-3-5-13(9)19-22(20,21)10-6-7-12(15)11(8-10)14(16,17)18/h2-8,19H,1H3.
What are the key properties of 4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 394.21 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 98000632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).