3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one

C15H23NO3S — CID 116552052

IUPAC3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one
SMILESCc1cc(C)c(CC(=O)C(N)CCS(C)(=O)=O)c(C)c1
InChIInChI=1S/C15H23NO3S/c1-10-7-11(2)13(12(3)8-10)9-15(17)14(16)5-6-20(4,18)19/h7-8,14H,5-6,9,16H2,1-4H3
InChIKeyUALCNBAEENYVBY-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.49
Rot. Bonds6

About 3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one

3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one (PubChem CID 116552052) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one.

Molecular Properties

Compound Name3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one
PubChem CID116552052
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one
SMILESCc1cc(C)c(CC(=O)C(N)CCS(C)(=O)=O)c(C)c1
InChIInChI=1S/C15H23NO3S/c1-10-7-11(2)13(12(3)8-10)9-15(17)14(16)5-6-20(4,18)19/h7-8,14H,5-6,9,16H2,1-4H3
InChIKeyUALCNBAEENYVBY-UHFFFAOYSA-N
XLogP1.49
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-methylsulfonyl-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 119956480
3-amino-5-methoxy-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 116567372
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
3-amino-1-(2,3-dihydro-1H-inden-5-yl)-5-methylsulfonylpentan-2-one
CID 116552065
3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one
CID 116551961
3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one
CID 116552117
3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one
CID 116552034
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552032
3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107061779
4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
CID 116614718
2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 103586036
2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one
CID 116552006

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one?
The IUPAC name of 3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one (CID 116552052) is 3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one.
What is the SMILES notation for 3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one?
The canonical SMILES for 3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one is Cc1cc(C)c(CC(=O)C(N)CCS(C)(=O)=O)c(C)c1.
What is the InChIKey of 3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one?
The InChIKey is UALCNBAEENYVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-10-7-11(2)13(12(3)8-10)9-15(17)14(16)5-6-20(4,18)19/h7-8,14H,5-6,9,16H2,1-4H3.
What are the key properties of 3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one?
3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one has a molecular weight of 297.42 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one is sourced from PubChem (CID 116552052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).