1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one

C13H25NO3S — CID 106736234

IUPAC1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)C1CCC(N)CC1
InChIInChI=1S/C13H25NO3S/c1-13(2,3)18(16,17)9-8-12(15)10-4-6-11(14)7-5-10/h10-11H,4-9,14H2,1-3H3
InChIKeyKPGGCNWQMFOTDW-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.68
Rot. Bonds4

About 1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one

1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one (PubChem CID 106736234) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one
PubChem CID106736234
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)C1CCC(N)CC1
InChIInChI=1S/C13H25NO3S/c1-13(2,3)18(16,17)9-8-12(15)10-4-6-11(14)7-5-10/h10-11H,4-9,14H2,1-3H3
InChIKeyKPGGCNWQMFOTDW-UHFFFAOYSA-N
XLogP1.68
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butylsulfonyl-1-cyclopropylbutan-1-one
CID 106727074
1-(3-aminocyclopentyl)butan-1-one
CID 116587099
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
3-tert-butylsulfonylpropanethioic S-acid
CID 88748629
1-cyclopropyl-5-methylsulfonylpentan-1-one
CID 63351407
4-tert-butylsulfonyl-1-(cyclopropylamino)butan-2-one
CID 106736202
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one
CID 83046839
1-(4-amino-3-methyloxolan-3-yl)-3-tert-butylsulfonylpropan-1-one
CID 106736319
4-tert-butylsulfonylcyclohexan-1-amine
CID 134086048
3-cycloheptyl-1-cyclopropylpropan-1-one
CID 82923813
1-(4-aminocyclohexyl)-3-methylpentan-1-one
CID 116557256

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one?
The IUPAC name of 1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one (CID 106736234) is 1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one is CC(C)(C)S(=O)(=O)CCC(=O)C1CCC(N)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one?
The InChIKey is KPGGCNWQMFOTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-13(2,3)18(16,17)9-8-12(15)10-4-6-11(14)7-5-10/h10-11H,4-9,14H2,1-3H3.
What are the key properties of 1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one?
1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one has a molecular weight of 275.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one is sourced from PubChem (CID 106736234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).