2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone

C24H39N3O5S2 — CID 71165980

IUPAC2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCSCC2COCC(=O)N2CCN(CC(C)C)CC2)c(C)c1
InChIInChI=1S/C24H39N3O5S2/c1-18(2)14-25-6-8-26(9-7-25)23(28)16-32-15-21-17-33-11-10-27(21)34(29,30)24-19(3)12-22(31-5)13-20(24)4/h12-13,18,21H,6-11,14-17H2,1-5H3
InChIKeyZGCHZLMKCUGLJF-UHFFFAOYSA-N
MW513.73 g/mol
LogP2.23
Rot. Bonds9

About 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone

2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone (PubChem CID 71165980) has the molecular formula C24H39N3O5S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
PubChem CID71165980
Molecular FormulaC24H39N3O5S2
Molecular Weight513.73 g/mol
Exact Mass513.23
IUPAC Name2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCSCC2COCC(=O)N2CCN(CC(C)C)CC2)c(C)c1
InChIInChI=1S/C24H39N3O5S2/c1-18(2)14-25-6-8-26(9-7-25)23(28)16-32-15-21-17-33-11-10-27(21)34(29,30)24-19(3)12-22(31-5)13-20(24)4/h12-13,18,21H,6-11,14-17H2,1-5H3
InChIKeyZGCHZLMKCUGLJF-UHFFFAOYSA-N
XLogP2.23
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.73
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534351
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534584
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone
CID 143534574
2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 91169489
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide
CID 71166052
4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile
CID 91226338
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 90720393
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 71165938
methyl 4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 68723865
1-[4-(azonan-1-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]ethanone
CID 143534348

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone (CID 71165980) is 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2CCSCC2COCC(=O)N2CCN(CC(C)C)CC2)c(C)c1.
What is the InChIKey of 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
The InChIKey is ZGCHZLMKCUGLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5S2/c1-18(2)14-25-6-8-26(9-7-25)23(28)16-32-15-21-17-33-11-10-27(21)34(29,30)24-19(3)12-22(31-5)13-20(24)4/h12-13,18,21H,6-11,14-17H2,1-5H3.
What are the key properties of 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone has a molecular weight of 513.73 g/mol, XLogP of 2.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71165980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).