1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one

C11H15NO3S — CID 116604440

IUPAC1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one
SMILESCc1c(N)cccc1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H15NO3S/c1-8-9(4-3-5-10(8)12)11(13)6-7-16(2,14)15/h3-5H,6-7,12H2,1-2H3
InChIKeyLDLGAFFZWABFMT-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.19
Rot. Bonds4

About 1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one

1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one (PubChem CID 116604440) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one
PubChem CID116604440
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one
SMILESCc1c(N)cccc1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H15NO3S/c1-8-9(4-3-5-10(8)12)11(13)6-7-16(2,14)15/h3-5H,6-7,12H2,1-2H3
InChIKeyLDLGAFFZWABFMT-UHFFFAOYSA-N
XLogP1.19
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969645
1-(3-amino-2-methylphenyl)-2-methoxyethanone
CID 116604310
1-(3-amino-2-methylphenyl)-3-phenylpropan-1-one
CID 116604350
3-amino-N,2-dimethyl-N-(2-methylsulfonylethyl)benzamide
CID 79842599
1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one
CID 114983891
3-amino-2-methyl-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 64629768
1-(3-amino-2-methylphenyl)-2-(3,4-dimethylphenyl)ethanone
CID 116604407
1-(5-amino-2-bromophenyl)-3-methylsulfonylpropan-1-one
CID 116602931
1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969589
1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 116604431
1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one
CID 116604333
1-(3-chloro-4-pyridinyl)-3-methylsulfonylpropan-1-one
CID 114983965

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one (CID 116604440) is 1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one is Cc1c(N)cccc1C(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one?
The InChIKey is LDLGAFFZWABFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8-9(4-3-5-10(8)12)11(13)6-7-16(2,14)15/h3-5H,6-7,12H2,1-2H3.
What are the key properties of 1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one?
1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one has a molecular weight of 241.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 116604440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).