5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C11H13BrF3NO3S — CID 60729143

IUPAC5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H13BrF3NO3S/c1-8-2-3-9(12)6-10(8)20(17,18)16-4-5-19-7-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3
InChIKeyLXTICFOMGSILTO-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.61
Rot. Bonds6

About 5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 60729143) has the molecular formula C11H13BrF3NO3S and a molecular weight of 376.19 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID60729143
Molecular FormulaC11H13BrF3NO3S
Molecular Weight376.19 g/mol
Exact Mass374.98
IUPAC Name5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H13BrF3NO3S/c1-8-2-3-9(12)6-10(8)20(17,18)16-4-5-19-7-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3
InChIKeyLXTICFOMGSILTO-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 60729143) is 5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)NCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is LXTICFOMGSILTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO3S/c1-8-2-3-9(12)6-10(8)20(17,18)16-4-5-19-7-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3.
What are the key properties of 5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 376.19 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 60729143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).