1-(4-aminophenyl)-5-methylsulfonylpentan-3-one

C12H17NO3S — CID 116605563

IUPAC1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
SMILESCS(=O)(=O)CCC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C12H17NO3S/c1-17(15,16)9-8-12(14)7-4-10-2-5-11(13)6-3-10/h2-3,5-6H,4,7-9,13H2,1H3
InChIKeyPRVJHKIRMOAFCB-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.21
Rot. Bonds6

About 1-(4-aminophenyl)-5-methylsulfonylpentan-3-one

1-(4-aminophenyl)-5-methylsulfonylpentan-3-one (PubChem CID 116605563) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(4-aminophenyl)-5-methylsulfonylpentan-3-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
PubChem CID116605563
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
SMILESCS(=O)(=O)CCC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C12H17NO3S/c1-17(15,16)9-8-12(14)7-4-10-2-5-11(13)6-3-10/h2-3,5-6H,4,7-9,13H2,1H3
InChIKeyPRVJHKIRMOAFCB-UHFFFAOYSA-N
XLogP1.21
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)hexan-3-one
CID 116605405
4-(4-aminophenyl)-1-bromobutan-2-one
CID 89231280
1-(4-aminophenyl)nonan-3-one
CID 116605500
1-(4-aminophenyl)hex-5-yn-3-one
CID 116605362
4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116605365
4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
CID 24833754
3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
CID 65095377
1-(3-aminophenyl)-4-methylsulfonylbutan-2-one
CID 116577269
1-(4-aminophenyl)dec-9-en-3-one
CID 107010981
N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride
CID 120715601
6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one
CID 105103997
4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
CID 116605593

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-5-methylsulfonylpentan-3-one?
The IUPAC name of 1-(4-aminophenyl)-5-methylsulfonylpentan-3-one (CID 116605563) is 1-(4-aminophenyl)-5-methylsulfonylpentan-3-one.
What is the SMILES notation for 1-(4-aminophenyl)-5-methylsulfonylpentan-3-one?
The canonical SMILES for 1-(4-aminophenyl)-5-methylsulfonylpentan-3-one is CS(=O)(=O)CCC(=O)CCc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-5-methylsulfonylpentan-3-one?
The InChIKey is PRVJHKIRMOAFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-17(15,16)9-8-12(14)7-4-10-2-5-11(13)6-3-10/h2-3,5-6H,4,7-9,13H2,1H3.
What are the key properties of 1-(4-aminophenyl)-5-methylsulfonylpentan-3-one?
1-(4-aminophenyl)-5-methylsulfonylpentan-3-one has a molecular weight of 255.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-5-methylsulfonylpentan-3-one is sourced from PubChem (CID 116605563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).