2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one

C13H23NO3S — CID 116558440

IUPAC2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
SMILESCC(N)(C(=O)C1CCCC(S(C)(=O)=O)C1)C1CC1
InChIInChI=1S/C13H23NO3S/c1-13(14,10-6-7-10)12(15)9-4-3-5-11(8-9)18(2,16)17/h9-11H,3-8,14H2,1-2H3
InChIKeySUDTWQDTINELCO-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.29
Rot. Bonds4

About 2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one

2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one (PubChem CID 116558440) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
PubChem CID116558440
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
SMILESCC(N)(C(=O)C1CCCC(S(C)(=O)=O)C1)C1CC1
InChIInChI=1S/C13H23NO3S/c1-13(14,10-6-7-10)12(15)9-4-3-5-11(8-9)18(2,16)17/h9-11H,3-8,14H2,1-2H3
InChIKeySUDTWQDTINELCO-UHFFFAOYSA-N
XLogP1.29
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one?
The IUPAC name of 2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one (CID 116558440) is 2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one.
What is the SMILES notation for 2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one?
The canonical SMILES for 2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one is CC(N)(C(=O)C1CCCC(S(C)(=O)=O)C1)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one?
The InChIKey is SUDTWQDTINELCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-13(14,10-6-7-10)12(15)9-4-3-5-11(8-9)18(2,16)17/h9-11H,3-8,14H2,1-2H3.
What are the key properties of 2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one?
2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one has a molecular weight of 273.40 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one is sourced from PubChem (CID 116558440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).