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

C9H9BrF3NO3S — CID 2570724

IUPAC3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(F)(F)F)cc1Br
InChIInChI=1S/C9H9BrF3NO3S/c1-17-8-3-2-6(4-7(8)10)18(15,16)14-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyKZEPLGJSOROYSZ-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.30
Rot. Bonds4

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

3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 2570724) has the molecular formula C9H9BrF3NO3S and a molecular weight of 348.14 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID2570724
Molecular FormulaC9H9BrF3NO3S
Molecular Weight348.14 g/mol
Exact Mass346.94
IUPAC Name3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(F)(F)F)cc1Br
InChIInChI=1S/C9H9BrF3NO3S/c1-17-8-3-2-6(4-7(8)10)18(15,16)14-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyKZEPLGJSOROYSZ-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 2570724) is 3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC(F)(F)F)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is KZEPLGJSOROYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO3S/c1-17-8-3-2-6(4-7(8)10)18(15,16)14-5-9(11,12)13/h2-4,14H,5H2,1H3.
What are the key properties of 3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 348.14 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 2570724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).