2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one

C12H17NO5S — CID 84814063

IUPAC2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one
SMILESCOc1cc(C(=O)C(C)N)cc(OC)c1S(C)(=O)=O
InChIInChI=1S/C12H17NO5S/c1-7(13)11(14)8-5-9(17-2)12(19(4,15)16)10(6-8)18-3/h5-7H,13H2,1-4H3
InChIKeyPSOXHSXNRXVNAL-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.64
Rot. Bonds5

About 2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one

2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one (PubChem CID 84814063) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one
PubChem CID84814063
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one
SMILESCOc1cc(C(=O)C(C)N)cc(OC)c1S(C)(=O)=O
InChIInChI=1S/C12H17NO5S/c1-7(13)11(14)8-5-9(17-2)12(19(4,15)16)10(6-8)18-3/h5-7H,13H2,1-4H3
InChIKeyPSOXHSXNRXVNAL-UHFFFAOYSA-N
XLogP0.64
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-(3,4-difluoro-5-methoxyphenyl)propan-1-one
CID 84783776
2-amino-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 82048621
(2S)-2-amino-1-(3,5-difluorophenyl)propan-1-one
CID 141396004
2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
CID 117467276
methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
CID 11065938
1-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-2-(methylamino)ethanone
CID 117439986
2-amino-1-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propan-1-one
CID 84704073
3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 117435625
1-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)propan-2-ol
CID 117410057
2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-2-hydroxyacetic acid
CID 117445755
2-amino-1-(2-fluoro-6-methoxyphenyl)propan-1-one
CID 83808441
2-amino-1-(2-bromo-6-methoxyphenyl)propan-1-one
CID 84709286

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one (CID 84814063) is 2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one is COc1cc(C(=O)C(C)N)cc(OC)c1S(C)(=O)=O.
What is the InChIKey of 2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one?
The InChIKey is PSOXHSXNRXVNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-7(13)11(14)8-5-9(17-2)12(19(4,15)16)10(6-8)18-3/h5-7H,13H2,1-4H3.
What are the key properties of 2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one?
2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one has a molecular weight of 287.34 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 84814063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).