1-anilino-4-methylsulfonylpentan-3-one

C12H17NO3S — CID 67960572

IUPAC1-anilino-4-methylsulfonylpentan-3-one
SMILESCC(C(=O)CCNc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C12H17NO3S/c1-10(17(2,15)16)12(14)8-9-13-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeySGIMZNASSZXAHC-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.49
Rot. Bonds6

About 1-anilino-4-methylsulfonylpentan-3-one

1-anilino-4-methylsulfonylpentan-3-one (PubChem CID 67960572) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-anilino-4-methylsulfonylpentan-3-one.

Molecular Properties

Compound Name1-anilino-4-methylsulfonylpentan-3-one
PubChem CID67960572
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-anilino-4-methylsulfonylpentan-3-one
SMILESCC(C(=O)CCNc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C12H17NO3S/c1-10(17(2,15)16)12(14)8-9-13-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeySGIMZNASSZXAHC-UHFFFAOYSA-N
XLogP1.49
TPSA63.24 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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylsulfonylpropyl)aniline
CID 104519124
3-anilino-N,N-dimethylpropanamide
CID 60961994
1-phenylethyl 3-anilinopropanoate
CID 61277472
3-anilino-N-(trifluoromethylsulfonyl)propanamide
CID 155621410
3-(4-anilinoanilino)propanoic acid
CID 54336200
N-(2-anilinoethyl)methanesulfonamide;hydrate
CID 139980543
ethyl 3-anilinopropanoate
CID 10910393
2-anilinoethyl 2-methylpropanoate
CID 20975992
2-methylsulfonylhexan-3-one
CID 114962229
5-anilinopentanoic acid
CID 28972030
4-anilinobutanamide
CID 67066705
2,2-dimethyl-N-(phenylsulfamoyl)butanamide;ethane;2-methylbutane
CID 91132595

Frequently Asked Questions

What is the IUPAC name of 1-anilino-4-methylsulfonylpentan-3-one?
The IUPAC name of 1-anilino-4-methylsulfonylpentan-3-one (CID 67960572) is 1-anilino-4-methylsulfonylpentan-3-one.
What is the SMILES notation for 1-anilino-4-methylsulfonylpentan-3-one?
The canonical SMILES for 1-anilino-4-methylsulfonylpentan-3-one is CC(C(=O)CCNc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 1-anilino-4-methylsulfonylpentan-3-one?
The InChIKey is SGIMZNASSZXAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-10(17(2,15)16)12(14)8-9-13-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3.
What are the key properties of 1-anilino-4-methylsulfonylpentan-3-one?
1-anilino-4-methylsulfonylpentan-3-one has a molecular weight of 255.34 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 1-anilino-4-methylsulfonylpentan-3-one is sourced from PubChem (CID 67960572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).