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

C28H38F2N4O5S — CID 90720393

IUPAC2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(F)(F)C[C@H]2COCC(=O)N2CCN(CCc3ccncc3)CC2)c(C)c1
InChIInChI=1S/C28H38F2N4O5S/c1-21-16-25(38-3)17-22(2)27(21)40(36,37)34-11-7-28(29,30)18-24(34)19-39-20-26(35)33-14-12-32(13-15-33)10-6-23-4-8-31-9-5-23/h4-5,8-9,16-17,24H,6-7,10-15,18-20H2,1-3H3/t24-/m0/s1
InChIKeyORBSRZUPJCPEQJ-DEOSSOPVSA-N
MW580.70 g/mol
LogP2.90
Rot. Bonds10

About 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

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 (PubChem CID 90720393) has the molecular formula C28H38F2N4O5S and a molecular weight of 580.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
PubChem CID90720393
Molecular FormulaC28H38F2N4O5S
Molecular Weight580.70 g/mol
Exact Mass580.25
IUPAC Name2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(F)(F)C[C@H]2COCC(=O)N2CCN(CCc3ccncc3)CC2)c(C)c1
InChIInChI=1S/C28H38F2N4O5S/c1-21-16-25(38-3)17-22(2)27(21)40(36,37)34-11-7-28(29,30)18-24(34)19-39-20-26(35)33-14-12-32(13-15-33)10-6-23-4-8-31-9-5-23/h4-5,8-9,16-17,24H,6-7,10-15,18-20H2,1-3H3/t24-/m0/s1
InChIKeyORBSRZUPJCPEQJ-DEOSSOPVSA-N
XLogP2.90
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 71165980
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534351
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)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 91419119
4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile
CID 91226338
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24771854
ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone
CID 143873746
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
CID 143534448
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]ethanone
CID 69323895
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c(S(=O)(=O)N2CCC(F)(F)C[C@H]2COCC(=O)N2CCN(CCc3ccncc3)CC2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is ORBSRZUPJCPEQJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38F2N4O5S/c1-21-16-25(38-3)17-22(2)27(21)40(36,37)34-11-7-28(29,30)18-24(34)19-39-20-26(35)33-14-12-32(13-15-33)10-6-23-4-8-31-9-5-23/h4-5,8-9,16-17,24H,6-7,10-15,18-20H2,1-3H3/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 580.70 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90720393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).