2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone

C26H42N4O5S — CID 71165938

IUPAC2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(C)CC2COCC(=O)N2CCC(N3CCCC3)CC2)c(C)c1
InChIInChI=1S/C26H42N4O5S/c1-20-15-24(34-4)16-21(2)26(20)36(32,33)30-14-13-27(3)17-23(30)18-35-19-25(31)29-11-7-22(8-12-29)28-9-5-6-10-28/h15-16,22-23H,5-14,17-19H2,1-4H3
InChIKeyXPRYTAOJBOXVHV-UHFFFAOYSA-N
MW522.71 g/mol
LogP1.72
Rot. Bonds8

About 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 71165938) has the molecular formula C26H42N4O5S and a molecular weight of 522.71 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
PubChem CID71165938
Molecular FormulaC26H42N4O5S
Molecular Weight522.71 g/mol
Exact Mass522.29
IUPAC Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(C)CC2COCC(=O)N2CCC(N3CCCC3)CC2)c(C)c1
InChIInChI=1S/C26H42N4O5S/c1-20-15-24(34-4)16-21(2)26(20)36(32,33)30-14-13-27(3)17-23(30)18-35-19-25(31)29-11-7-22(8-12-29)28-9-5-6-10-28/h15-16,22-23H,5-14,17-19H2,1-4H3
InChIKeyXPRYTAOJBOXVHV-UHFFFAOYSA-N
XLogP1.72
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(azonan-1-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]ethanone
CID 143534348
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
ethyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]acetate
CID 71165982
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
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-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 46909278
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67453807
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)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 90757740
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 67454318
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)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone (CID 71165938) is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone is COc1cc(C)c(S(=O)(=O)N2CCN(C)CC2COCC(=O)N2CCC(N3CCCC3)CC2)c(C)c1.
What is the InChIKey of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is XPRYTAOJBOXVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O5S/c1-20-15-24(34-4)16-21(2)26(20)36(32,33)30-14-13-27(3)17-23(30)18-35-19-25(31)29-11-7-22(8-12-29)28-9-5-6-10-28/h15-16,22-23H,5-14,17-19H2,1-4H3.
What are the key properties of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 522.71 g/mol, XLogP of 1.72, 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)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 71165938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).