2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one

C12H23NO3S — CID 116552105

IUPAC2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)C1CCCCCC1
InChIInChI=1S/C12H23NO3S/c1-17(15,16)9-8-11(13)12(14)10-6-4-2-3-5-7-10/h10-11H,2-9,13H2,1H3
InChIKeyFHVDVGDPFZLGRJ-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.29
Rot. Bonds5

About 2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one

2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one (PubChem CID 116552105) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one
PubChem CID116552105
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)C1CCCCCC1
InChIInChI=1S/C12H23NO3S/c1-17(15,16)9-8-11(13)12(14)10-6-4-2-3-5-7-10/h10-11H,2-9,13H2,1H3
InChIKeyFHVDVGDPFZLGRJ-UHFFFAOYSA-N
XLogP1.29
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-cyclooctyl-4-methylsulfonylbutanamide
CID 24708067
2-amino-N-(2-hydroxycyclohexyl)-4-methylsulfonylbutanamide
CID 62359811
1-cyclohexyl-5-methylsulfonylpentan-3-amine
CID 115848165
2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62369792
1-(2-amino-4-methylsulfonylbutanoyl)-N-methylpiperidine-2-carboxamide
CID 60944712
2-amino-N-[(2-methylcyclohexyl)methyl]-4-methylsulfonylbutanamide
CID 55012024
2-amino-1-cyclopropylhexan-1-one
CID 116556854
2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
(3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate
CID 61304500
(4-methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate
CID 59891574
2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 116583967
2-cyclopentyl-4-methylsulfonylbutan-1-amine
CID 112569568

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one (CID 116552105) is 2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)C1CCCCCC1.
What is the InChIKey of 2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one?
The InChIKey is FHVDVGDPFZLGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-17(15,16)9-8-11(13)12(14)10-6-4-2-3-5-7-10/h10-11H,2-9,13H2,1H3.
What are the key properties of 2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one?
2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one has a molecular weight of 261.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cycloheptyl-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116552105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).