3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide

C11H16BrNO4S — CID 125468116

IUPAC3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NOCC(C)(C)O)cc1Br
InChIInChI=1S/C11H16BrNO4S/c1-8-4-5-9(6-10(8)12)18(15,16)13-17-7-11(2,3)14/h4-6,13-14H,7H2,1-3H3
InChIKeyWLJGMWBEABHOEX-UHFFFAOYSA-N
MW338.22 g/mol
LogP1.74
Rot. Bonds5

About 3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide

3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide (PubChem CID 125468116) has the molecular formula C11H16BrNO4S and a molecular weight of 338.22 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
PubChem CID125468116
Molecular FormulaC11H16BrNO4S
Molecular Weight338.22 g/mol
Exact Mass337.00
IUPAC Name3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NOCC(C)(C)O)cc1Br
InChIInChI=1S/C11H16BrNO4S/c1-8-4-5-9(6-10(8)12)18(15,16)13-17-7-11(2,3)14/h4-6,13-14H,7H2,1-3H3
InChIKeyWLJGMWBEABHOEX-UHFFFAOYSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide (CID 125468116) is 3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NOCC(C)(C)O)cc1Br.
What is the InChIKey of 3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
The InChIKey is WLJGMWBEABHOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S/c1-8-4-5-9(6-10(8)12)18(15,16)13-17-7-11(2,3)14/h4-6,13-14H,7H2,1-3H3.
What are the key properties of 3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide has a molecular weight of 338.22 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide is sourced from PubChem (CID 125468116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).