4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide

C12H18BrNO3S — CID 53406864

IUPAC4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(O)CBr)cc1
InChIInChI=1S/C12H18BrNO3S/c1-3-14(4-2)18(16,17)11-7-5-10(6-8-11)12(15)9-13/h5-8,12,15H,3-4,9H2,1-2H3
InChIKeyXVFMODXEAUEWJG-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.15
Rot. Bonds6

About 4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide

4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide (PubChem CID 53406864) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide
PubChem CID53406864
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(O)CBr)cc1
InChIInChI=1S/C12H18BrNO3S/c1-3-14(4-2)18(16,17)11-7-5-10(6-8-11)12(15)9-13/h5-8,12,15H,3-4,9H2,1-2H3
InChIKeyXVFMODXEAUEWJG-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-2-bromo-1-hydroxyethyl]-N,N-diethylbenzenesulfonamide
CID 25324249
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
N,N-diethyl-4-[1-[(2-hydroxy-2-phenylethyl)amino]ethyl]benzenesulfonamide
CID 42937239
2-amino-2-[4-(diethylsulfamoyl)phenyl]acetic acid
CID 5179933
N,N-diethyl-3-(1-hydroxyethyl)benzenesulfonamide
CID 43507253
N,N-diethyl-4-[1-(2-hydroxyethylamino)ethyl]benzenesulfonamide
CID 111750198
N,N-diethyl-4-sulfanylbenzenesulfonamide
CID 15027344
[4-(diethylsulfamoyl)phenyl]azanium
CID 163754929
4-(1-aminoethyl)-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879790
2-bromo-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 46736589
4-(dimethylamino)-N,N-diethylbenzenesulfonamide
CID 11043368
N-(2-ethoxyethyl)-N-ethyl-4-(1-hydroxyethyl)benzenesulfonamide
CID 63691304

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide (CID 53406864) is 4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(O)CBr)cc1.
What is the InChIKey of 4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide?
The InChIKey is XVFMODXEAUEWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-3-14(4-2)18(16,17)11-7-5-10(6-8-11)12(15)9-13/h5-8,12,15H,3-4,9H2,1-2H3.
What are the key properties of 4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide?
4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 53406864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).