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

C9H9BrF3NO2S — CID 60824533

IUPAC2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(F)(F)F)c(Br)c1
InChIInChI=1S/C9H9BrF3NO2S/c1-6-2-3-8(7(10)4-6)17(15,16)14-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyKBOMHQYCYJEJMA-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.60
Rot. Bonds3

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

2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 60824533) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID60824533
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(F)(F)F)c(Br)c1
InChIInChI=1S/C9H9BrF3NO2S/c1-6-2-3-8(7(10)4-6)17(15,16)14-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyKBOMHQYCYJEJMA-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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Related Compounds

2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984
2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486665
2-bromo-N-(2-methoxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 115650768
2-bromo-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 60732174
2-bromo-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907709
2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115622947
2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 65042425
2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 103526936
2-bromo-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102697677
2-bromo-N-[(4-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 51888410
2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide
CID 103081891
2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 55573437

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 60824533) is 2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is KBOMHQYCYJEJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c1-6-2-3-8(7(10)4-6)17(15,16)14-5-9(11,12)13/h2-4,14H,5H2,1H3.
What are the key properties of 2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-bromo-4-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 2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 60824533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).