4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide

C11H12BrFN2O2S — CID 116527494

IUPAC4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O2S/c1-2-15(7-3-6-14)18(16,17)11-5-4-9(12)8-10(11)13/h4-5,8H,2-3,7H2,1H3
InChIKeyWEILTGFEROKNOZ-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.51
Rot. Bonds5

About 4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide

4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide (PubChem CID 116527494) has the molecular formula C11H12BrFN2O2S and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
PubChem CID116527494
Molecular FormulaC11H12BrFN2O2S
Molecular Weight335.20 g/mol
Exact Mass333.98
IUPAC Name4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O2S/c1-2-15(7-3-6-14)18(16,17)11-5-4-9(12)8-10(11)13/h4-5,8H,2-3,7H2,1H3
InChIKeyWEILTGFEROKNOZ-UHFFFAOYSA-N
XLogP2.51
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 116528310
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921
4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 116528768
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103103881
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 80708752
4-bromo-N-ethyl-2-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 116528266
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146
5-bromo-N,N-diethyl-2-fluorobenzenesulfonamide
CID 110760985
5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 61139848
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide (CID 116527494) is 4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide?
The InChIKey is WEILTGFEROKNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O2S/c1-2-15(7-3-6-14)18(16,17)11-5-4-9(12)8-10(11)13/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide?
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide has a molecular weight of 335.20 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116527494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).