2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone

C27H45N4O5S+ — CID 143534448

IUPAC2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@H]2COCC(=O)N2CC[NH+](CCCN3CCCC3)CC2)c(C)c1
InChIInChI=1S/C27H44N4O5S/c1-22-18-25(35-3)19-23(2)27(22)37(33,34)31-13-6-8-24(31)20-36-21-26(32)30-16-14-29(15-17-30)12-7-11-28-9-4-5-10-28/h18-19,24H,4-17,20-21H2,1-3H3/p+1/t24-/m0/s1
InChIKeyXKZCEPKOSQZAPG-DEOSSOPVSA-O
MW537.75 g/mol
LogP0.69
Rot. Bonds11

About 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone

2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 143534448) has the molecular formula C27H45N4O5S+ and a molecular weight of 537.75 g/mol. Its IUPAC name is 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
PubChem CID143534448
Molecular FormulaC27H45N4O5S+
Molecular Weight537.75 g/mol
Exact Mass537.31
IUPAC Name2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@H]2COCC(=O)N2CC[NH+](CCCN3CCCC3)CC2)c(C)c1
InChIInChI=1S/C27H44N4O5S/c1-22-18-25(35-3)19-23(2)27(22)37(33,34)31-13-6-8-24(31)20-36-21-26(32)30-16-14-29(15-17-30)12-7-11-28-9-4-5-10-28/h18-19,24H,4-17,20-21H2,1-3H3/p+1/t24-/m0/s1
InChIKeyXKZCEPKOSQZAPG-DEOSSOPVSA-O
XLogP0.69
TPSA83.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
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
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
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
1-[4-(azonan-1-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]ethanone
CID 143534348
butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
CID 90986622
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 67456239
4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile
CID 91226338
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534351
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24771854

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 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) is 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2CCC[C@H]2COCC(=O)N2CC[NH+](CCCN3CCCC3)CC2)c(C)c1.
What is the InChIKey of 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is XKZCEPKOSQZAPG-DEOSSOPVSA-O. The full InChI is InChI=1S/C27H44N4O5S/c1-22-18-25(35-3)19-23(2)27(22)37(33,34)31-13-6-8-24(31)20-36-21-26(32)30-16-14-29(15-17-30)12-7-11-28-9-4-5-10-28/h18-19,24H,4-17,20-21H2,1-3H3/p+1/t24-/m0/s1.
What are the key properties of 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone?
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 537.75 g/mol, XLogP of 0.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 143534448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).