2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide

C37H55N3O5S — CID 90906766

IUPAC2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2COC(C)C(=O)NCC2CCC(CCc3ccccc3)(N3CCCC3)CC2)c(C)c1
InChIInChI=1S/C37H55N3O5S/c1-28-24-34(44-4)25-29(2)35(28)46(42,43)40-23-9-8-14-33(40)27-45-30(3)36(41)38-26-32-16-19-37(20-17-32,39-21-10-11-22-39)18-15-31-12-6-5-7-13-31/h5-7,12-13,24-25,30,32-33H,8-11,14-23,26-27H2,1-4H3,(H,38,41)
InChIKeyUNVXOBCSSABFQQ-UHFFFAOYSA-N
MW653.93 g/mol
LogP6.03
Rot. Bonds13

About 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide (PubChem CID 90906766) has the molecular formula C37H55N3O5S and a molecular weight of 653.93 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide
PubChem CID90906766
Molecular FormulaC37H55N3O5S
Molecular Weight653.93 g/mol
Exact Mass653.39
IUPAC Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2COC(C)C(=O)NCC2CCC(CCc3ccccc3)(N3CCCC3)CC2)c(C)c1
InChIInChI=1S/C37H55N3O5S/c1-28-24-34(44-4)25-29(2)35(28)46(42,43)40-23-9-8-14-33(40)27-45-30(3)36(41)38-26-32-16-19-37(20-17-32,39-21-10-11-22-39)18-15-31-12-6-5-7-13-31/h5-7,12-13,24-25,30,32-33H,8-11,14-23,26-27H2,1-4H3,(H,38,41)
InChIKeyUNVXOBCSSABFQQ-UHFFFAOYSA-N
XLogP6.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.93
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)sulfonylpiperidin-2-yl]methoxy]-N-methyl-N-[(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)methyl]acetamide
CID 68632976
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)sulfonylpyrrolidin-2-yl]methoxy]-N-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)acetamide
CID 68630368
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)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
CID 160925171
methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate
CID 67316486
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 67456239
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)sulfonylpiperidin-2-yl]methoxy]-1-[1-(1-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 152751489
butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
CID 90986622
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide
CID 66702840

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide?
The IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide (CID 90906766) is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide.
What is the SMILES notation for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide?
The canonical SMILES for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide is COc1cc(C)c(S(=O)(=O)N2CCCCC2COC(C)C(=O)NCC2CCC(CCc3ccccc3)(N3CCCC3)CC2)c(C)c1.
What is the InChIKey of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide?
The InChIKey is UNVXOBCSSABFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O5S/c1-28-24-34(44-4)25-29(2)35(28)46(42,43)40-23-9-8-14-33(40)27-45-30(3)36(41)38-26-32-16-19-37(20-17-32,39-21-10-11-22-39)18-15-31-12-6-5-7-13-31/h5-7,12-13,24-25,30,32-33H,8-11,14-23,26-27H2,1-4H3,(H,38,41).
What are the key properties of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide?
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide has a molecular weight of 653.93 g/mol, XLogP of 6.03, 13 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)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide is sourced from PubChem (CID 90906766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).