2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide

C36H53N3O6S — CID 66702967

IUPAC2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2COCC(=O)NCC2CCC(C(CCc3ccccc3)N3CCOCC3)CC2)c(C)c1
InChIInChI=1S/C36H53N3O6S/c1-27-22-33(43-3)23-28(2)36(27)46(41,42)39-17-7-10-32(39)25-45-26-35(40)37-24-30-11-14-31(15-12-30)34(38-18-20-44-21-19-38)16-13-29-8-5-4-6-9-29/h4-6,8-9,22-23,30-32,34H,7,10-21,24-26H2,1-3H3,(H,37,40)
InChIKeyXVNROYGWDOJMPV-UHFFFAOYSA-N
MW655.90 g/mol
LogP4.74
Rot. Bonds14

About 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide (PubChem CID 66702967) has the molecular formula C36H53N3O6S and a molecular weight of 655.90 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
PubChem CID66702967
Molecular FormulaC36H53N3O6S
Molecular Weight655.90 g/mol
Exact Mass655.37
IUPAC Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2COCC(=O)NCC2CCC(C(CCc3ccccc3)N3CCOCC3)CC2)c(C)c1
InChIInChI=1S/C36H53N3O6S/c1-27-22-33(43-3)23-28(2)36(27)46(41,42)39-17-7-10-32(39)25-45-26-35(40)37-24-30-11-14-31(15-12-30)34(38-18-20-44-21-19-38)16-13-29-8-5-4-6-9-29/h4-6,8-9,22-23,30-32,34H,7,10-21,24-26H2,1-3H3,(H,37,40)
InChIKeyXVNROYGWDOJMPV-UHFFFAOYSA-N
XLogP4.74
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.90
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]acetamide
CID 66703448
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide
CID 66702840
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]acetamide
CID 66703485
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-N-[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]acetamide
CID 66703124
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-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 67456239
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)sulfonylpyrrolidin-2-yl]methoxy]-N-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)acetamide
CID 68630368
2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
CID 66703322
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide
CID 90906766
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-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide
CID 91172972

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide (CID 66702967) is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide is COc1cc(C)c(S(=O)(=O)N2CCCC2COCC(=O)NCC2CCC(C(CCc3ccccc3)N3CCOCC3)CC2)c(C)c1.
What is the InChIKey of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide?
The InChIKey is XVNROYGWDOJMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O6S/c1-27-22-33(43-3)23-28(2)36(27)46(41,42)39-17-7-10-32(39)25-45-26-35(40)37-24-30-11-14-31(15-12-30)34(38-18-20-44-21-19-38)16-13-29-8-5-4-6-9-29/h4-6,8-9,22-23,30-32,34H,7,10-21,24-26H2,1-3H3,(H,37,40).
What are the key properties of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide?
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide has a molecular weight of 655.90 g/mol, XLogP of 4.74, 14 rotatable bonds, 1 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]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).