3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide

C11H17BrN2O3S — CID 113430481

IUPAC3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide
SMILESCC(O)CNCCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H17BrN2O3S/c1-9(15)8-13-5-6-14-18(16,17)11-4-2-3-10(12)7-11/h2-4,7,9,13-15H,5-6,8H2,1H3
InChIKeyHCRAUGKULBLZPJ-UHFFFAOYSA-N
MW337.24 g/mol
LogP0.70
Rot. Bonds7

About 3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide

3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide (PubChem CID 113430481) has the molecular formula C11H17BrN2O3S and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide
PubChem CID113430481
Molecular FormulaC11H17BrN2O3S
Molecular Weight337.24 g/mol
Exact Mass336.01
IUPAC Name3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide
SMILESCC(O)CNCCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H17BrN2O3S/c1-9(15)8-13-5-6-14-18(16,17)11-4-2-3-10(12)7-11/h2-4,7,9,13-15H,5-6,8H2,1H3
InChIKeyHCRAUGKULBLZPJ-UHFFFAOYSA-N
XLogP0.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(3-chlorobutyl)benzenesulfonamide
CID 65033049
3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
CID 104594019
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
3-bromo-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835454
5-[2-(2-hydroxypropylamino)ethylsulfamoyl]-2-methylbenzamide
CID 104593933
3-[(3-bromophenyl)sulfonylamino]-N-(3-methylbutan-2-yl)propanamide
CID 55376365
3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 115763681
N-(2-aminoethyl)-3-bromobenzenesulfonamide;hydrochloride
CID 119960213
3-bromo-N-hexylbenzenesulfonamide
CID 31481292
3-[(3-bromophenyl)sulfonylamino]propanamide
CID 60639037
N-[2-(2-hydroxypropylamino)ethyl]-4-propylbenzenesulfonamide
CID 104594124
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide (CID 113430481) is 3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide is CC(O)CNCCNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide?
The InChIKey is HCRAUGKULBLZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S/c1-9(15)8-13-5-6-14-18(16,17)11-4-2-3-10(12)7-11/h2-4,7,9,13-15H,5-6,8H2,1H3.
What are the key properties of 3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide?
3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide has a molecular weight of 337.24 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 113430481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).