2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one

C14H21NO4S — CID 116552006

IUPAC2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one
SMILESCOc1cc(C)c(C(=O)C(N)CCS(C)(=O)=O)cc1C
InChIInChI=1S/C14H21NO4S/c1-9-8-13(19-3)10(2)7-11(9)14(16)12(15)5-6-20(4,17)18/h7-8,12H,5-6,15H2,1-4H3
InChIKeyMITKXURHQRTYMR-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.26
Rot. Bonds6

About 2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one

2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one (PubChem CID 116552006) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one
PubChem CID116552006
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one
SMILESCOc1cc(C)c(C(=O)C(N)CCS(C)(=O)=O)cc1C
InChIInChI=1S/C14H21NO4S/c1-9-8-13(19-3)10(2)7-11(9)14(16)12(15)5-6-20(4,17)18/h7-8,12H,5-6,15H2,1-4H3
InChIKeyMITKXURHQRTYMR-UHFFFAOYSA-N
XLogP1.26
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
CID 115797703
1-(4-methoxy-2,5-dimethylphenyl)-2-propylpentan-1-one
CID 115797809
3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116614674
2-(ethylamino)-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 112512495
2-methoxy-1-(4-methoxy-2,5-dimethylphenyl)-2-phenylethanone
CID 116751452
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-2-methylbutan-1-one
CID 116915986
2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
CID 116551933
methyl 2-amino-4-(2,5-dimethoxy-4-methylphenyl)butanoate
CID 116851493
4-methoxy-2,5-dimethyl-N-propan-2-ylbenzamide
CID 110761568
1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129213

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one (CID 116552006) is 2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one is COc1cc(C)c(C(=O)C(N)CCS(C)(=O)=O)cc1C.
What is the InChIKey of 2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one?
The InChIKey is MITKXURHQRTYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9-8-13(19-3)10(2)7-11(9)14(16)12(15)5-6-20(4,17)18/h7-8,12H,5-6,15H2,1-4H3.
What are the key properties of 2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one?
2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one has a molecular weight of 299.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116552006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).