4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide

C13H20BrNO3S — CID 65481240

IUPAC4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
SMILESCCOCCN(CC)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H20BrNO3S/c1-3-15(9-10-18-4-2)19(16,17)13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKeyLCBFFTRUVRLIPL-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.63
Rot. Bonds8

About 4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide

4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide (PubChem CID 65481240) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
PubChem CID65481240
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
SMILESCCOCCN(CC)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H20BrNO3S/c1-3-15(9-10-18-4-2)19(16,17)13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKeyLCBFFTRUVRLIPL-UHFFFAOYSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.63
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-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 65482217
4-(bromomethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995889
N-(2-ethoxyethyl)-N-ethyl-4-(1-hydroxyethyl)benzenesulfonamide
CID 63691304
4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide
CID 114263617
4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 63690581
N-(2-ethoxyethyl)-N-ethyl-4-(propylamino)benzenesulfonamide
CID 63692201
4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 65482594
4-(bromomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 65481019
N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82847137
4-cyano-N,N-bis(2-ethoxyethyl)benzenesulfonamide
CID 3821573
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
5-[2-ethoxyethyl(ethyl)sulfamoyl]-2-hydroxybenzoic acid
CID 63697925

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide (CID 65481240) is 4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide is CCOCCN(CC)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide?
The InChIKey is LCBFFTRUVRLIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-3-15(9-10-18-4-2)19(16,17)13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide?
4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 65481240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).