N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide

C13H9BrF3NO2S — CID 3370407

IUPACN-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide
SMILESCc1ccc(Br)cc1NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H9BrF3NO2S/c1-7-2-3-8(14)6-10(7)18-21(19,20)11-5-4-9(15)12(16)13(11)17/h2-6,18H,1H3
InChIKeyZLFWIJMGNPMAQX-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.98
Rot. Bonds3

About N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide

N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide (PubChem CID 3370407) has the molecular formula C13H9BrF3NO2S and a molecular weight of 380.19 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide
PubChem CID3370407
Molecular FormulaC13H9BrF3NO2S
Molecular Weight380.19 g/mol
Exact Mass378.95
IUPAC NameN-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide
SMILESCc1ccc(Br)cc1NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H9BrF3NO2S/c1-7-2-3-8(14)6-10(7)18-21(19,20)11-5-4-9(15)12(16)13(11)17/h2-6,18H,1H3
InChIKeyZLFWIJMGNPMAQX-UHFFFAOYSA-N
XLogP3.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide (CID 3370407) is N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide is Cc1ccc(Br)cc1NS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is ZLFWIJMGNPMAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO2S/c1-7-2-3-8(14)6-10(7)18-21(19,20)11-5-4-9(15)12(16)13(11)17/h2-6,18H,1H3.
What are the key properties of N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide?
N-(5-bromo-2-methylphenyl)-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 380.19 g/mol, XLogP of 3.98, 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)-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 3370407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).