4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide

C12H17Br2NO3S — CID 114263617

IUPAC4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide
SMILESCCN(CCOCCBr)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H17Br2NO3S/c1-2-15(8-10-18-9-7-13)19(16,17)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyMDOQOGJTSDLLFP-UHFFFAOYSA-N
MW415.15 g/mol
LogP2.87
Rot. Bonds8

About 4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide

4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide (PubChem CID 114263617) has the molecular formula C12H17Br2NO3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide
PubChem CID114263617
Molecular FormulaC12H17Br2NO3S
Molecular Weight415.15 g/mol
Exact Mass412.93
IUPAC Name4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide
SMILESCCN(CCOCCBr)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H17Br2NO3S/c1-2-15(8-10-18-9-7-13)19(16,17)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyMDOQOGJTSDLLFP-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 65481240
4-bromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995932
N-ethyl-N-[2-[2-[2-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 100986628
4-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 113317285
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 65482217
4-bromo-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 60765605
2,4-dibromo-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63691305
N-(2-ethoxyethyl)-N-ethyl-4-(1-hydroxyethyl)benzenesulfonamide
CID 63691304
4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 63690581
N-(2-ethoxyethyl)-N-ethyl-4-(propylamino)benzenesulfonamide
CID 63692201
4-dodecyl-N-[6-[(4-dodecylphenyl)sulfonyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]hexyl]-N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide
CID 122370740
N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82847137

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide (CID 114263617) is 4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide is CCN(CCOCCBr)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide?
The InChIKey is MDOQOGJTSDLLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO3S/c1-2-15(8-10-18-9-7-13)19(16,17)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3.
What are the key properties of 4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide?
4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide has a molecular weight of 415.15 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 114263617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).