3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one

C12H23NO3S — CID 115345834

IUPAC3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one
SMILESCN(C)CCC(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H23NO3S/c1-13(2)8-7-12(14)10-5-4-6-11(9-10)17(3,15)16/h10-11H,4-9H2,1-3H3
InChIKeyAOOJLRAMXLNIHE-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.11
Rot. Bonds5

About 3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one

3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one (PubChem CID 115345834) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one
PubChem CID115345834
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one
SMILESCN(C)CCC(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H23NO3S/c1-13(2)8-7-12(14)10-5-4-6-11(9-10)17(3,15)16/h10-11H,4-9H2,1-3H3
InChIKeyAOOJLRAMXLNIHE-UHFFFAOYSA-N
XLogP1.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one
CID 116556398
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 105117697
1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146906
3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
CID 103455460
2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid
CID 107425637
3-(dimethylamino)-1-(oxan-3-yl)propan-1-one
CID 107135975
2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 103452895
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 116583967
2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116558440

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one?
The IUPAC name of 3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one (CID 115345834) is 3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one is CN(C)CCC(=O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one?
The InChIKey is AOOJLRAMXLNIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-13(2)8-7-12(14)10-5-4-6-11(9-10)17(3,15)16/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one?
3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one has a molecular weight of 261.39 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one is sourced from PubChem (CID 115345834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).