4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one

C15H23NO3S — CID 116613249

IUPAC4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccccc1CCNC
InChIInChI=1S/C15H23NO3S/c1-3-20(18,19)12-6-9-15(17)14-8-5-4-7-13(14)10-11-16-2/h4-5,7-8,16H,3,6,9-12H2,1-2H3
InChIKeyBKGSKASMCGBNAW-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.85
Rot. Bonds9

About 4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one

4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one (PubChem CID 116613249) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
PubChem CID116613249
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccccc1CCNC
InChIInChI=1S/C15H23NO3S/c1-3-20(18,19)12-6-9-15(17)14-8-5-4-7-13(14)10-11-16-2/h4-5,7-8,16H,3,6,9-12H2,1-2H3
InChIKeyBKGSKASMCGBNAW-UHFFFAOYSA-N
XLogP1.85
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
CID 114974508
1-[2-[2-(methylamino)ethyl]phenyl]hex-5-en-1-one
CID 116613275
1-[2-(hydroxymethyl)phenyl]-5-(methylamino)pentan-1-one
CID 59150771
2-[2-(methylamino)ethyl]-N-(3-methylsulfonylpropyl)benzamide
CID 104547629
2-[2-(methylamino)ethyl]benzamide
CID 69094527
3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613183
N,N-diethyl-2-[2-(methylamino)ethyl]benzamide
CID 104547231
1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one
CID 116613135
2-[2-(methylamino)ethyl]benzohydrazide
CID 104547939
N-[2-(ethylsulfamoyl)ethyl]-2-[2-(methylamino)ethyl]benzamide
CID 106337113
2-(2-chlorophenyl)-1-[2-[2-(methylamino)ethyl]phenyl]ethanone
CID 116613287
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one (CID 116613249) is 4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one is CCS(=O)(=O)CCCC(=O)c1ccccc1CCNC.
What is the InChIKey of 4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one?
The InChIKey is BKGSKASMCGBNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-20(18,19)12-6-9-15(17)14-8-5-4-7-13(14)10-11-16-2/h4-5,7-8,16H,3,6,9-12H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one?
4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one has a molecular weight of 297.42 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one is sourced from PubChem (CID 116613249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).