1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone

C20H29NO5S — CID 58144932

IUPAC1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone
SMILESCc1cc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc2c1OCO2
InChIInChI=1S/C20H29NO5S/c1-14-9-16(10-17-19(14)26-13-25-17)11-18(22)21-7-5-15(6-8-21)12-27(23,24)20(2,3)4/h9-10,15H,5-8,11-13H2,1-4H3
InChIKeyLUSJVUJTEKKCLB-UHFFFAOYSA-N
MW395.52 g/mol
LogP2.72
Rot. Bonds4

About 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone (PubChem CID 58144932) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone
PubChem CID58144932
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone
SMILESCc1cc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc2c1OCO2
InChIInChI=1S/C20H29NO5S/c1-14-9-16(10-17-19(14)26-13-25-17)11-18(22)21-7-5-15(6-8-21)12-27(23,24)20(2,3)4/h9-10,15H,5-8,11-13H2,1-4H3
InChIKeyLUSJVUJTEKKCLB-UHFFFAOYSA-N
XLogP2.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
CID 58143753
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-morpholin-4-ylphenyl)ethanone
CID 58144710
2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144680
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
CID 58144502
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 58145717
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 58144586
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone
CID 58144780
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
CID 58145054
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544338

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone (CID 58144932) is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone is Cc1cc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc2c1OCO2.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is LUSJVUJTEKKCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-14-9-16(10-17-19(14)26-13-25-17)11-18(22)21-7-5-15(6-8-21)12-27(23,24)20(2,3)4/h9-10,15H,5-8,11-13H2,1-4H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone?
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone has a molecular weight of 395.52 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 58144932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).