N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide

C14H11BrF3NO2S — CID 3865413

IUPACN-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(Br)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NO2S/c1-9-5-6-11(15)8-13(9)19-22(20,21)12-4-2-3-10(7-12)14(16,17)18/h2-8,19H,1H3
InChIKeyHCOKOKLLNVFWLP-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.58
Rot. Bonds3

About N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide

N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3865413) has the molecular formula C14H11BrF3NO2S and a molecular weight of 394.21 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID3865413
Molecular FormulaC14H11BrF3NO2S
Molecular Weight394.21 g/mol
Exact Mass392.96
IUPAC NameN-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(Br)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NO2S/c1-9-5-6-11(15)8-13(9)19-22(20,21)12-4-2-3-10(7-12)14(16,17)18/h2-8,19H,1H3
InChIKeyHCOKOKLLNVFWLP-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 N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 3865413) is N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(Br)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HCOKOKLLNVFWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2S/c1-9-5-6-11(15)8-13(9)19-22(20,21)12-4-2-3-10(7-12)14(16,17)18/h2-8,19H,1H3.
What are the key properties of N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
N-(5-bromo-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 N-(5-bromo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3865413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).