1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone

C20H27NO4S — CID 119062576

IUPAC1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
SMILESCc1cc(C)c2c(CC(=O)N3CCCC(CS(C)(=O)=O)C3)coc2c1C
InChIInChI=1S/C20H27NO4S/c1-13-8-14(2)19-17(11-25-20(19)15(13)3)9-18(22)21-7-5-6-16(10-21)12-26(4,23)24/h8,11,16H,5-7,9-10,12H2,1-4H3
InChIKeyJEGXRNOOESHKPI-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.18
Rot. Bonds4

About 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone

1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone (PubChem CID 119062576) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
PubChem CID119062576
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
SMILESCc1cc(C)c2c(CC(=O)N3CCCC(CS(C)(=O)=O)C3)coc2c1C
InChIInChI=1S/C20H27NO4S/c1-13-8-14(2)19-17(11-25-20(19)15(13)3)9-18(22)21-7-5-6-16(10-21)12-26(4,23)24/h8,11,16H,5-7,9-10,12H2,1-4H3
InChIKeyJEGXRNOOESHKPI-UHFFFAOYSA-N
XLogP3.18
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone with MolForge

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Related Compounds

1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155504221
(5S)-9-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95727090
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
CID 124611754
(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132317
N-cyclopropyl-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 146083111
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 126450881
2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 121499720
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7618024
[3-(methylsulfonylmethyl)piperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 154910982
1-(3-aminopiperidin-1-yl)-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone
CID 119379053
3-methoxy-1-[2-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 97283001
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119646903

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone (CID 119062576) is 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone is Cc1cc(C)c2c(CC(=O)N3CCCC(CS(C)(=O)=O)C3)coc2c1C.
What is the InChIKey of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone?
The InChIKey is JEGXRNOOESHKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-13-8-14(2)19-17(11-25-20(19)15(13)3)9-18(22)21-7-5-6-16(10-21)12-26(4,23)24/h8,11,16H,5-7,9-10,12H2,1-4H3.
What are the key properties of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone?
1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone has a molecular weight of 377.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 119062576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).