4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide

C11H16BrNO4S — CID 789098

IUPAC4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
SMILESCOC(CN(C)S(=O)(=O)c1ccc(Br)cc1)OC
InChIInChI=1S/C11H16BrNO4S/c1-13(8-11(16-2)17-3)18(14,15)10-6-4-9(12)5-7-10/h4-7,11H,8H2,1-3H3
InChIKeyWXQBAKTVJDDWOJ-UHFFFAOYSA-N
MW338.22 g/mol
LogP1.69
Rot. Bonds6

About 4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide

4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide (PubChem CID 789098) has the molecular formula C11H16BrNO4S and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
PubChem CID789098
Molecular FormulaC11H16BrNO4S
Molecular Weight338.22 g/mol
Exact Mass337.00
IUPAC Name4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
SMILESCOC(CN(C)S(=O)(=O)c1ccc(Br)cc1)OC
InChIInChI=1S/C11H16BrNO4S/c1-13(8-11(16-2)17-3)18(14,15)10-6-4-9(12)5-7-10/h4-7,11H,8H2,1-3H3
InChIKeyWXQBAKTVJDDWOJ-UHFFFAOYSA-N
XLogP1.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide (CID 789098) is 4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide is COC(CN(C)S(=O)(=O)c1ccc(Br)cc1)OC.
What is the InChIKey of 4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is WXQBAKTVJDDWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S/c1-13(8-11(16-2)17-3)18(14,15)10-6-4-9(12)5-7-10/h4-7,11H,8H2,1-3H3.
What are the key properties of 4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide?
4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 338.22 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 789098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).