1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one

C13H19NO3S — CID 79850568

IUPAC1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one
SMILESCN(CCS(C)(=O)=O)CC(=O)Cc1ccccc1
InChIInChI=1S/C13H19NO3S/c1-14(8-9-18(2,16)17)11-13(15)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyLXUBAXXPHMVVFE-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.77
Rot. Bonds7

About 1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one

1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one (PubChem CID 79850568) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one
PubChem CID79850568
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one
SMILESCN(CCS(C)(=O)=O)CC(=O)Cc1ccccc1
InChIInChI=1S/C13H19NO3S/c1-14(8-9-18(2,16)17)11-13(15)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyLXUBAXXPHMVVFE-UHFFFAOYSA-N
XLogP0.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(2-methylsulfonylethyl)amino]acetic acid
CID 60915939
1-[methyl(thiophen-3-ylmethyl)amino]-3-phenylpropan-2-one
CID 62053360
1-[methyl(2-methylbutyl)amino]-3-phenylpropan-2-one
CID 43796143
1-(1-benzofuran-2-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanone
CID 79850207
3-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol
CID 79672837
1-phenyl-3-[propan-2-yl(propyl)amino]propan-2-one
CID 43795409
1-[2-hydroxyethyl(propan-2-yl)amino]-3-phenylpropan-2-one
CID 62030901
1-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropan-2-one
CID 62051873
1-[cyclohexylmethyl(methyl)amino]-3-phenylpropan-2-one
CID 61446057
1,3-diphenyl(213C)propan-2-one
CID 100945080
4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
CID 60917459
2-[methyl(2-methylsulfonylethyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 47104704

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one?
The IUPAC name of 1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one (CID 79850568) is 1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one.
What is the SMILES notation for 1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one?
The canonical SMILES for 1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one is CN(CCS(C)(=O)=O)CC(=O)Cc1ccccc1.
What is the InChIKey of 1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one?
The InChIKey is LXUBAXXPHMVVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-14(8-9-18(2,16)17)11-13(15)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3.
What are the key properties of 1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one?
1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one has a molecular weight of 269.37 g/mol, XLogP of 0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropan-2-one is sourced from PubChem (CID 79850568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).