2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C28H39N3O5S — CID 67456239

IUPAC2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2COCC(=O)NCc2ccc(CN3CCCC3)cc2)c(C)c1
InChIInChI=1S/C28H39N3O5S/c1-21-15-26(35-3)16-22(2)28(21)37(33,34)31-14-6-7-25(31)19-36-20-27(32)29-17-23-8-10-24(11-9-23)18-30-12-4-5-13-30/h8-11,15-16,25H,4-7,12-14,17-20H2,1-3H3,(H,29,32)
InChIKeyJBYHTXOVBCZMLP-UHFFFAOYSA-N
MW529.70 g/mol
LogP3.39
Rot. Bonds11

About 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 67456239) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID67456239
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2COCC(=O)NCc2ccc(CN3CCCC3)cc2)c(C)c1
InChIInChI=1S/C28H39N3O5S/c1-21-15-26(35-3)16-22(2)28(21)37(33,34)31-14-6-7-25(31)19-36-20-27(32)29-17-23-8-10-24(11-9-23)18-30-12-4-5-13-30/h8-11,15-16,25H,4-7,12-14,17-20H2,1-3H3,(H,29,32)
InChIKeyJBYHTXOVBCZMLP-UHFFFAOYSA-N
XLogP3.39
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 67455259
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
N-[3-(piperidin-1-ylmethyl)phenyl]-2-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
CID 24945251
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]-N-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)acetamide
CID 68630368
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
butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
CID 90986622
N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide
CID 67454704
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
CID 66702967
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
N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide
CID 91172972
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-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 67456239) is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is COc1cc(C)c(S(=O)(=O)N2CCCC2COCC(=O)NCc2ccc(CN3CCCC3)cc2)c(C)c1.
What is the InChIKey of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is JBYHTXOVBCZMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-21-15-26(35-3)16-22(2)28(21)37(33,34)31-14-6-7-25(31)19-36-20-27(32)29-17-23-8-10-24(11-9-23)18-30-12-4-5-13-30/h8-11,15-16,25H,4-7,12-14,17-20H2,1-3H3,(H,29,32).
What are the key properties of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 529.70 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 67456239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).