2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H12Br2F3NO3S — CID 81426758

IUPAC2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)N(CCO)CC(F)(F)F)cc1Br
InChIInChI=1S/C11H12Br2F3NO3S/c1-7-4-9(13)10(5-8(7)12)21(19,20)17(2-3-18)6-11(14,15)16/h4-5,18H,2-3,6H2,1H3
InChIKeyVTTWJKFOLHMTDE-UHFFFAOYSA-N
MW455.09 g/mol
LogP3.07
Rot. Bonds5

About 2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 81426758) has the molecular formula C11H12Br2F3NO3S and a molecular weight of 455.09 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID81426758
Molecular FormulaC11H12Br2F3NO3S
Molecular Weight455.09 g/mol
Exact Mass452.89
IUPAC Name2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)N(CCO)CC(F)(F)F)cc1Br
InChIInChI=1S/C11H12Br2F3NO3S/c1-7-4-9(13)10(5-8(7)12)21(19,20)17(2-3-18)6-11(14,15)16/h4-5,18H,2-3,6H2,1H3
InChIKeyVTTWJKFOLHMTDE-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.09
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 81426758) is 2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)N(CCO)CC(F)(F)F)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is VTTWJKFOLHMTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2F3NO3S/c1-7-4-9(13)10(5-8(7)12)21(19,20)17(2-3-18)6-11(14,15)16/h4-5,18H,2-3,6H2,1H3.
What are the key properties of 2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 455.09 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 81426758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).