4-(4-ethylsulfonyl-N-methylanilino)butan-2-one

C13H19NO3S — CID 115235556

IUPAC4-(4-ethylsulfonyl-N-methylanilino)butan-2-one
SMILESCCS(=O)(=O)c1ccc(N(C)CCC(C)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-4-18(16,17)13-7-5-12(6-8-13)14(3)10-9-11(2)15/h5-8H,4,9-10H2,1-3H3
InChIKeyMAAJFKWPEDRNIY-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.90
Rot. Bonds6

About 4-(4-ethylsulfonyl-N-methylanilino)butan-2-one

4-(4-ethylsulfonyl-N-methylanilino)butan-2-one (PubChem CID 115235556) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(4-ethylsulfonyl-N-methylanilino)butan-2-one.

Molecular Properties

Compound Name4-(4-ethylsulfonyl-N-methylanilino)butan-2-one
PubChem CID115235556
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-(4-ethylsulfonyl-N-methylanilino)butan-2-one
SMILESCCS(=O)(=O)c1ccc(N(C)CCC(C)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-4-18(16,17)13-7-5-12(6-8-13)14(3)10-9-11(2)15/h5-8H,4,9-10H2,1-3H3
InChIKeyMAAJFKWPEDRNIY-UHFFFAOYSA-N
XLogP1.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylsulfonyl-N-methylanilino)propan-2-one
CID 115234607
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
4-(4-hydroxy-N-methylanilino)butan-2-one
CID 118404132
5-(4-ethylsulfonyl-N-methylanilino)pentan-1-ol
CID 107203360
N'-(4-ethylsulfonylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 62592463
N'-(4-ethylsulfonylphenyl)-N'-methyl-N-propylethane-1,2-diamine
CID 62591786
1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one
CID 115234906
1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide
CID 115172048
2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
CID 62637934
1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol
CID 54999146
3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid
CID 160573051
1-[2-(4-ethylsulfonyl-N-methylanilino)ethyl]pyrrolidin-2-one
CID 99790137

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonyl-N-methylanilino)butan-2-one?
The IUPAC name of 4-(4-ethylsulfonyl-N-methylanilino)butan-2-one (CID 115235556) is 4-(4-ethylsulfonyl-N-methylanilino)butan-2-one.
What is the SMILES notation for 4-(4-ethylsulfonyl-N-methylanilino)butan-2-one?
The canonical SMILES for 4-(4-ethylsulfonyl-N-methylanilino)butan-2-one is CCS(=O)(=O)c1ccc(N(C)CCC(C)=O)cc1.
What is the InChIKey of 4-(4-ethylsulfonyl-N-methylanilino)butan-2-one?
The InChIKey is MAAJFKWPEDRNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-18(16,17)13-7-5-12(6-8-13)14(3)10-9-11(2)15/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 4-(4-ethylsulfonyl-N-methylanilino)butan-2-one?
4-(4-ethylsulfonyl-N-methylanilino)butan-2-one has a molecular weight of 269.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonyl-N-methylanilino)butan-2-one is sourced from PubChem (CID 115235556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).