1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one

C13H25NO3S — CID 116556398

IUPAC1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCCC(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H25NO3S/c1-10(2)14-8-7-13(15)11-5-4-6-12(9-11)18(3,16)17/h10-12,14H,4-9H2,1-3H3
InChIKeyKOYHXKJPHYXCQN-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.55
Rot. Bonds6

About 1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one

1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 116556398) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one
PubChem CID116556398
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCCC(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H25NO3S/c1-10(2)14-8-7-13(15)11-5-4-6-12(9-11)18(3,16)17/h10-12,14H,4-9H2,1-3H3
InChIKeyKOYHXKJPHYXCQN-UHFFFAOYSA-N
XLogP1.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 115345834
2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146906
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 103452895
3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 105117697
2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 116583967
2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116558440
3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
CID 103455460
2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one
CID 116707952
3-[2-(propan-2-ylamino)ethylsulfonylamino]cyclohexane-1-carboxylic acid
CID 169177435

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one (CID 116556398) is 1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one is CC(C)NCCC(=O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is KOYHXKJPHYXCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-10(2)14-8-7-13(15)11-5-4-6-12(9-11)18(3,16)17/h10-12,14H,4-9H2,1-3H3.
What are the key properties of 1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one?
1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 275.41 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 116556398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).