4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide

C13H20BrFN2O2S — CID 103270437

IUPAC4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide
SMILESCCN(C(C)CN(C)C)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H20BrFN2O2S/c1-5-17(10(2)9-16(3)4)20(18,19)11-6-7-12(14)13(15)8-11/h6-8,10H,5,9H2,1-4H3
InChIKeyBEMNFEFLONMTGZ-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.55
Rot. Bonds6

About 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide

4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide (PubChem CID 103270437) has the molecular formula C13H20BrFN2O2S and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide
PubChem CID103270437
Molecular FormulaC13H20BrFN2O2S
Molecular Weight367.28 g/mol
Exact Mass366.04
IUPAC Name4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide
SMILESCCN(C(C)CN(C)C)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H20BrFN2O2S/c1-5-17(10(2)9-16(3)4)20(18,19)11-6-7-12(14)13(15)8-11/h6-8,10H,5,9H2,1-4H3
InChIKeyBEMNFEFLONMTGZ-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

3-bromo-4-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 106546875
4-bromo-3-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 103697508
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530
2,5-dibromo-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 103190536
4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
CID 71997631
3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide
CID 113288288
4-acetyl-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 103189656
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697383
4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103880498
4-bromo-N-ethyl-3-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 103697234
4-bromo-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 103833706
4-bromo-3-fluoro-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 103697221

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide (CID 103270437) is 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide is CCN(C(C)CN(C)C)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide?
The InChIKey is BEMNFEFLONMTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O2S/c1-5-17(10(2)9-16(3)4)20(18,19)11-6-7-12(14)13(15)8-11/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide?
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide has a molecular weight of 367.28 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103270437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).