1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one

C14H27NO3S — CID 116602128

IUPAC1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1(CN)CCCCCC1
InChIInChI=1S/C14H27NO3S/c1-2-19(17,18)11-7-8-13(16)14(12-15)9-5-3-4-6-10-14/h2-12,15H2,1H3
InChIKeyVQGQVUHTSJTFOE-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.07
Rot. Bonds7

About 1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one

1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one (PubChem CID 116602128) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one
PubChem CID116602128
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1(CN)CCCCCC1
InChIInChI=1S/C14H27NO3S/c1-2-19(17,18)11-7-8-13(16)14(12-15)9-5-3-4-6-10-14/h2-12,15H2,1H3
InChIKeyVQGQVUHTSJTFOE-UHFFFAOYSA-N
XLogP2.07
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58125553
8-Amino-1-ethylsulfonyl-4-methylnonan-3-one
CID 106736454
8-Amino-1-tert-butylsulfonyl-4-methylnonan-3-one
CID 106736455
8-Amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one
CID 106736460
8-Amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one
CID 106736461
8-Amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one
CID 106736462
8-Amino-6,6-dimethyl-1-propylsulfonyloctan-3-one
CID 106736463
5-(Aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one
CID 106736486
5-(Aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one
CID 106736487
5-(Aminomethyl)-7-methyl-1-propylsulfonyloctan-3-one
CID 106736488
6-(2-Aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one
CID 106736498
6-(2-Aminoethyl)-1-tert-butylsulfonyl-7-methyloctan-3-one
CID 106736499

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one (CID 116602128) is 1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)C1(CN)CCCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one?
The InChIKey is VQGQVUHTSJTFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-2-19(17,18)11-7-8-13(16)14(12-15)9-5-3-4-6-10-14/h2-12,15H2,1H3.
What are the key properties of 1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one?
1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one has a molecular weight of 289.44 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cycloheptyl]-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 116602128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).