4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C9H9BrF3NO2S — CID 60643663

IUPAC4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(F)(F)F)ccc1Br
InChIInChI=1S/C9H9BrF3NO2S/c1-6-4-7(2-3-8(6)10)17(15,16)14-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyHWWKKJJVSFOURE-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.60
Rot. Bonds3

About 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 60643663) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID60643663
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(F)(F)F)ccc1Br
InChIInChI=1S/C9H9BrF3NO2S/c1-6-4-7(2-3-8(6)10)17(15,16)14-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyHWWKKJJVSFOURE-UHFFFAOYSA-N
XLogP2.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 60643663) is 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCC(F)(F)F)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is HWWKKJJVSFOURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c1-6-4-7(2-3-8(6)10)17(15,16)14-5-9(11,12)13/h2-4,14H,5H2,1H3.
What are the key properties of 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 332.14 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 60643663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).