4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide

C13H20BrFN2O2S — CID 102995921

IUPAC4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H20BrFN2O2S/c1-4-17(9-5-8-16(2)3)20(18,19)13-7-6-11(14)10-12(13)15/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyVARNSZBTKQPWGG-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.55
Rot. Bonds7

About 4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide

4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide (PubChem CID 102995921) has the molecular formula C13H20BrFN2O2S and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
PubChem CID102995921
Molecular FormulaC13H20BrFN2O2S
Molecular Weight367.28 g/mol
Exact Mass366.04
IUPAC Name4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H20BrFN2O2S/c1-4-17(9-5-8-16(2)3)20(18,19)13-7-6-11(14)10-12(13)15/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyVARNSZBTKQPWGG-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102990980
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103103881
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
4-bromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995932
4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 116528768
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530
4-bromo-N-ethyl-2-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 116528266
5-bromo-N,N-diethyl-2-fluorobenzenesulfonamide
CID 110760985
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
4-bromo-2-chloro-N-ethyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 115755380
methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
CID 116528004

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide (CID 102995921) is 4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide is CCN(CCCN(C)C)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide?
The InChIKey is VARNSZBTKQPWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O2S/c1-4-17(9-5-8-16(2)3)20(18,19)13-7-6-11(14)10-12(13)15/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide?
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide has a molecular weight of 367.28 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide is sourced from PubChem (CID 102995921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).