5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride

C9H6BrClF3NO3S — CID 82757191

IUPAC5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride
SMILESCc1cc(NC(=O)C(F)(F)F)c(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H6BrClF3NO3S/c1-4-2-6(15-8(16)9(12,13)14)5(10)3-7(4)19(11,17)18/h2-3H,1H3,(H,15,16)
InChIKeyRXHZWRWKJJSVFI-UHFFFAOYSA-N
MW380.57 g/mol
LogP3.19
Rot. Bonds2

About 5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride

5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride (PubChem CID 82757191) has the molecular formula C9H6BrClF3NO3S and a molecular weight of 380.57 g/mol. Its IUPAC name is 5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride
PubChem CID82757191
Molecular FormulaC9H6BrClF3NO3S
Molecular Weight380.57 g/mol
Exact Mass378.89
IUPAC Name5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride
SMILESCc1cc(NC(=O)C(F)(F)F)c(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H6BrClF3NO3S/c1-4-2-6(15-8(16)9(12,13)14)5(10)3-7(4)19(11,17)18/h2-3H,1H3,(H,15,16)
InChIKeyRXHZWRWKJJSVFI-UHFFFAOYSA-N
XLogP3.19
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride
CID 82757618
5-bromo-2-methyl-4-(propylsulfonylamino)benzenesulfonyl chloride
CID 82757619
N-(5-bromo-4-chloro-2-methylphenyl)-2,2,2-trifluoroacetamide
CID 129147318
5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
CID 82757275
5-bromo-2-methyl-4-(propan-2-ylsulfonylamino)benzenesulfonyl chloride
CID 82757797
5-bromo-2-methyl-4-(2-methylpropylsulfonylamino)benzenesulfonyl chloride
CID 82756936
N-(4,5-dichloro-2-methylphenyl)-2,2,2-trifluoroacetamide
CID 145284883
N-(2-bromo-5-chloro-4-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 104723119
2,2,2-trifluoro-N-[2-methyl-5-(methylsulfamoyl)phenyl]acetamide
CID 63374698
N-(5-bromo-2-methoxy-3,4-dimethylphenyl)-2,2,2-trifluoroacetamide
CID 23258549
N-[2-bromo-4-(bromomethyl)-5-methylphenyl]acetamide
CID 58695056
N-(3,5-dibromo-2-fluorophenyl)-2,2,2-trifluoroacetamide
CID 125116732

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride (CID 82757191) is 5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride is Cc1cc(NC(=O)C(F)(F)F)c(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride?
The InChIKey is RXHZWRWKJJSVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF3NO3S/c1-4-2-6(15-8(16)9(12,13)14)5(10)3-7(4)19(11,17)18/h2-3H,1H3,(H,15,16).
What are the key properties of 5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride?
5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride has a molecular weight of 380.57 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride is sourced from PubChem (CID 82757191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).