1-(3-aminophenyl)-4-methylsulfonylbutan-2-one

C11H15NO3S — CID 116577269

IUPAC1-(3-aminophenyl)-4-methylsulfonylbutan-2-one
SMILESCS(=O)(=O)CCC(=O)Cc1cccc(N)c1
InChIInChI=1S/C11H15NO3S/c1-16(14,15)6-5-11(13)8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8,12H2,1H3
InChIKeyCQGVLUDCXFZAFL-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.82
Rot. Bonds5

About 1-(3-aminophenyl)-4-methylsulfonylbutan-2-one

1-(3-aminophenyl)-4-methylsulfonylbutan-2-one (PubChem CID 116577269) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-methylsulfonylbutan-2-one
PubChem CID116577269
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name1-(3-aminophenyl)-4-methylsulfonylbutan-2-one
SMILESCS(=O)(=O)CCC(=O)Cc1cccc(N)c1
InChIInChI=1S/C11H15NO3S/c1-16(14,15)6-5-11(13)8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8,12H2,1H3
InChIKeyCQGVLUDCXFZAFL-UHFFFAOYSA-N
XLogP0.82
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.82
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-aminophenyl)-4-tert-butylsulfonylbutan-2-one
CID 106736490
2-(3-aminophenyl)-N-(3-methylsulfonylpropyl)acetamide
CID 62500011
1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
CID 63192015
1-(3-aminophenyl)-3-(3-hydroxyphenyl)propan-2-one
CID 116577080
1-(3-aminophenyl)-4-ethylhexan-2-one
CID 116577226
2-(3-aminophenyl)acetic acid;propanoic acid
CID 175479045
2-(3-aminophenyl)-N-(2-sulfamoylethyl)acetamide
CID 55084090
4-(3-aminophenyl)-1-(4-iodophenyl)butan-2-one
CID 116603437
1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
CID 116605563
S-ethyl 2-(3-aminophenyl)ethanethioate
CID 21201588
2-(3-aminophenyl)-N-(2-methylsulfonylphenyl)acetamide
CID 62499509
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62499024

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-methylsulfonylbutan-2-one?
The IUPAC name of 1-(3-aminophenyl)-4-methylsulfonylbutan-2-one (CID 116577269) is 1-(3-aminophenyl)-4-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-4-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(3-aminophenyl)-4-methylsulfonylbutan-2-one is CS(=O)(=O)CCC(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-4-methylsulfonylbutan-2-one?
The InChIKey is CQGVLUDCXFZAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-16(14,15)6-5-11(13)8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8,12H2,1H3.
What are the key properties of 1-(3-aminophenyl)-4-methylsulfonylbutan-2-one?
1-(3-aminophenyl)-4-methylsulfonylbutan-2-one has a molecular weight of 241.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-methylsulfonylbutan-2-one is sourced from PubChem (CID 116577269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).