1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone

C25H39NO4S — CID 58144780

IUPAC1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone
SMILESCC1CCC(Oc2ccc(CC(=O)N3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1C
InChIInChI=1S/C25H39NO4S/c1-18-6-11-23(19(18)2)30-22-9-7-20(8-10-22)16-24(27)26-14-12-21(13-15-26)17-31(28,29)25(3,4)5/h7-10,18-19,21,23H,6,11-17H2,1-5H3
InChIKeyGSRRVEGILUGNKB-UHFFFAOYSA-N
MW449.66 g/mol
LogP4.49
Rot. Bonds6

About 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone (PubChem CID 58144780) has the molecular formula C25H39NO4S and a molecular weight of 449.66 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone
PubChem CID58144780
Molecular FormulaC25H39NO4S
Molecular Weight449.66 g/mol
Exact Mass449.26
IUPAC Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone
SMILESCC1CCC(Oc2ccc(CC(=O)N3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1C
InChIInChI=1S/C25H39NO4S/c1-18-6-11-23(19(18)2)30-22-9-7-20(8-10-22)16-24(27)26-14-12-21(13-15-26)17-31(28,29)25(3,4)5/h7-10,18-19,21,23H,6,11-17H2,1-5H3
InChIKeyGSRRVEGILUGNKB-UHFFFAOYSA-N
XLogP4.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58143733
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N,N-di(propan-2-yl)benzamide
CID 58144605
2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144680
2-(4-cyclohexyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58145256
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-morpholin-4-ylphenyl)ethanone
CID 58144710
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 58145717
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408
6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
CID 58143753
2-[4-(aminomethyl)phenyl]-1-(4-ethylpiperidin-1-yl)ethanone
CID 63591376
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(4-cyclopentyloxyphenyl)ethanone
CID 58144218
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone
CID 58144932
2-(4-chlorophenyl)-1-[4-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 110736048

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone (CID 58144780) is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone is CC1CCC(Oc2ccc(CC(=O)N3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1C.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone?
The InChIKey is GSRRVEGILUGNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO4S/c1-18-6-11-23(19(18)2)30-22-9-7-20(8-10-22)16-24(27)26-14-12-21(13-15-26)17-31(28,29)25(3,4)5/h7-10,18-19,21,23H,6,11-17H2,1-5H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone has a molecular weight of 449.66 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone is sourced from PubChem (CID 58144780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).