2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone

C25H39N3O6S — CID 67454278

IUPAC2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2COCC(=O)N2CCC(N3CCOCC3)CC2)c(C)c1
InChIInChI=1S/C25H39N3O6S/c1-19-15-23(32-3)16-20(2)25(19)35(30,31)28-8-4-5-22(28)17-34-18-24(29)27-9-6-21(7-10-27)26-11-13-33-14-12-26/h15-16,21-22H,4-14,17-18H2,1-3H3
InChIKeyAAOVTNVEMLDWDF-UHFFFAOYSA-N
MW509.67 g/mol
LogP1.80
Rot. Bonds8

About 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone (PubChem CID 67454278) has the molecular formula C25H39N3O6S and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
PubChem CID67454278
Molecular FormulaC25H39N3O6S
Molecular Weight509.67 g/mol
Exact Mass509.26
IUPAC Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2COCC(=O)N2CCC(N3CCOCC3)CC2)c(C)c1
InChIInChI=1S/C25H39N3O6S/c1-19-15-23(32-3)16-20(2)25(19)35(30,31)28-8-4-5-22(28)17-34-18-24(29)27-9-6-21(7-10-27)26-11-13-33-14-12-26/h15-16,21-22H,4-14,17-18H2,1-3H3
InChIKeyAAOVTNVEMLDWDF-UHFFFAOYSA-N
XLogP1.80
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 71165938
1-[4-(azonan-1-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]ethanone
CID 143534348
1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 67454873
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
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
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-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
CID 160925171
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
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 67454318
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 69010356
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]acetamide
CID 66703448

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone (CID 67454278) is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone is COc1cc(C)c(S(=O)(=O)N2CCCC2COCC(=O)N2CCC(N3CCOCC3)CC2)c(C)c1.
What is the InChIKey of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone?
The InChIKey is AAOVTNVEMLDWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6S/c1-19-15-23(32-3)16-20(2)25(19)35(30,31)28-8-4-5-22(28)17-34-18-24(29)27-9-6-21(7-10-27)26-11-13-33-14-12-26/h15-16,21-22H,4-14,17-18H2,1-3H3.
What are the key properties of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone?
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone has a molecular weight of 509.67 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 67454278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).