1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone

C15H27NO4S — CID 103450370

IUPAC1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCS(=O)(=O)N1CCCC(CC(=O)C2(O)CCCCCC2)C1
InChIInChI=1S/C15H27NO4S/c1-21(19,20)16-10-6-7-13(12-16)11-14(17)15(18)8-4-2-3-5-9-15/h13,18H,2-12H2,1H3
InChIKeyMOAXQQDOWAZAPX-UHFFFAOYSA-N
MW317.45 g/mol
LogP1.70
Rot. Bonds4

About 1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone

1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone (PubChem CID 103450370) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
PubChem CID103450370
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCS(=O)(=O)N1CCCC(CC(=O)C2(O)CCCCCC2)C1
InChIInChI=1S/C15H27NO4S/c1-21(19,20)16-10-6-7-13(12-16)11-14(17)15(18)8-4-2-3-5-9-15/h13,18H,2-12H2,1H3
InChIKeyMOAXQQDOWAZAPX-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-ol
CID 79610971
1-[1-(aminomethyl)cyclobutyl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116600281
1-(1-methoxycyclobutyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116707033
1-(2,2-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107187239
1-(2,2-dimethylcyclopropyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107003956
1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 79609547
1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116748724
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
4-hydroxy-4-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-one
CID 79610502
2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclopentan-1-ol
CID 79609530

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The IUPAC name of 1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone (CID 103450370) is 1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone.
What is the SMILES notation for 1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The canonical SMILES for 1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone is CS(=O)(=O)N1CCCC(CC(=O)C2(O)CCCCCC2)C1.
What is the InChIKey of 1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The InChIKey is MOAXQQDOWAZAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-21(19,20)16-10-6-7-13(12-16)11-14(17)15(18)8-4-2-3-5-9-15/h13,18H,2-12H2,1H3.
What are the key properties of 1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone has a molecular weight of 317.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone is sourced from PubChem (CID 103450370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).