1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one

C13H19NO3S — CID 115234906

IUPAC1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one
SMILESCCS(=O)(=O)c1ccc(CN(C)CC(C)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-4-18(16,17)13-7-5-12(6-8-13)10-14(3)9-11(2)15/h5-8H,4,9-10H2,1-3H3
InChIKeyONWMCVATVNXJTH-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.50
Rot. Bonds6

About 1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one

1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one (PubChem CID 115234906) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one.

Molecular Properties

Compound Name1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one
PubChem CID115234906
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one
SMILESCCS(=O)(=O)c1ccc(CN(C)CC(C)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-4-18(16,17)13-7-5-12(6-8-13)10-14(3)9-11(2)15/h5-8H,4,9-10H2,1-3H3
InChIKeyONWMCVATVNXJTH-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one?
The IUPAC name of 1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one (CID 115234906) is 1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one.
What is the SMILES notation for 1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one?
The canonical SMILES for 1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one is CCS(=O)(=O)c1ccc(CN(C)CC(C)=O)cc1.
What is the InChIKey of 1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one?
The InChIKey is ONWMCVATVNXJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-18(16,17)13-7-5-12(6-8-13)10-14(3)9-11(2)15/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one?
1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one has a molecular weight of 269.37 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one is sourced from PubChem (CID 115234906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).