3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide

C11H15BrFNO3S — CID 164836757

IUPAC3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
SMILES[2H]Cc1c(F)cc(S(=O)(=O)NCC(C)(C)O)cc1Br
InChIInChI=1S/C11H15BrFNO3S/c1-7-9(12)4-8(5-10(7)13)18(16,17)14-6-11(2,3)15/h4-5,14-15H,6H2,1-3H3/i1D
InChIKeyJHHKFVMVPHDALI-MICDWDOJSA-N
MW341.22 g/mol
LogP1.95
Rot. Bonds5

About 3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide

3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide (PubChem CID 164836757) has the molecular formula C11H15BrFNO3S and a molecular weight of 341.22 g/mol. Its IUPAC name is 3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
PubChem CID164836757
Molecular FormulaC11H15BrFNO3S
Molecular Weight341.22 g/mol
Exact Mass340.00
IUPAC Name3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
SMILES[2H]Cc1c(F)cc(S(=O)(=O)NCC(C)(C)O)cc1Br
InChIInChI=1S/C11H15BrFNO3S/c1-7-9(12)4-8(5-10(7)13)18(16,17)14-6-11(2,3)15/h4-5,14-15H,6H2,1-3H3/i1D
InChIKeyJHHKFVMVPHDALI-MICDWDOJSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide (CID 164836757) is 3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide is [2H]Cc1c(F)cc(S(=O)(=O)NCC(C)(C)O)cc1Br.
What is the InChIKey of 3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is JHHKFVMVPHDALI-MICDWDOJSA-N. The full InChI is InChI=1S/C11H15BrFNO3S/c1-7-9(12)4-8(5-10(7)13)18(16,17)14-6-11(2,3)15/h4-5,14-15H,6H2,1-3H3/i1D.
What are the key properties of 3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 341.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 164836757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).