2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C17H17BrF3NO4S — CID 46902134

IUPAC2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCOc1ccc(OC)c(CN(CC(F)(F)F)S(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C17H17BrF3NO4S/c1-25-13-7-8-15(26-2)12(9-13)10-22(11-17(19,20)21)27(23,24)16-6-4-3-5-14(16)18/h3-9H,10-11H2,1-2H3
InChIKeyZOTQMFFWMUJABH-UHFFFAOYSA-N
MW468.29 g/mol
LogP4.22
Rot. Bonds7

About 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 46902134) has the molecular formula C17H17BrF3NO4S and a molecular weight of 468.29 g/mol. Its IUPAC name is 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID46902134
Molecular FormulaC17H17BrF3NO4S
Molecular Weight468.29 g/mol
Exact Mass467.00
IUPAC Name2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCOc1ccc(OC)c(CN(CC(F)(F)F)S(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C17H17BrF3NO4S/c1-25-13-7-8-15(26-2)12(9-13)10-22(11-17(19,20)21)27(23,24)16-6-4-3-5-14(16)18/h3-9H,10-11H2,1-2H3
InChIKeyZOTQMFFWMUJABH-UHFFFAOYSA-N
XLogP4.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 46902134) is 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is COc1ccc(OC)c(CN(CC(F)(F)F)S(=O)(=O)c2ccccc2Br)c1.
What is the InChIKey of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is ZOTQMFFWMUJABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3NO4S/c1-25-13-7-8-15(26-2)12(9-13)10-22(11-17(19,20)21)27(23,24)16-6-4-3-5-14(16)18/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 468.29 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 46902134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).