2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone

C13H25NO3S — CID 58125553

IUPAC2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)CN)CC1
InChIInChI=1S/C13H25NO3S/c1-13(2,3)18(16,17)9-10-4-6-11(7-5-10)12(15)8-14/h10-11H,4-9,14H2,1-3H3
InChIKeyAKCOVHLMIJBFPQ-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.53
Rot. Bonds4

About 2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone

2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58125553) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58125553
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)CN)CC1
InChIInChI=1S/C13H25NO3S/c1-13(2,3)18(16,17)9-10-4-6-11(7-5-10)12(15)8-14/h10-11H,4-9,14H2,1-3H3
InChIKeyAKCOVHLMIJBFPQ-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone (CID 58125553) is 2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone is CC(C)(C)S(=O)(=O)CC1CCC(C(=O)CN)CC1.
What is the InChIKey of 2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is AKCOVHLMIJBFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-13(2,3)18(16,17)9-10-4-6-11(7-5-10)12(15)8-14/h10-11H,4-9,14H2,1-3H3.
What are the key properties of 2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 275.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58125553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).