N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide

C29H41N3O5S — CID 91172972

IUPACN-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2COC(C)C(=O)NC2CCN(Cc3ccccc3)C2)c(C)c1
InChIInChI=1S/C29H41N3O5S/c1-21-16-27(36-4)17-22(2)28(21)38(34,35)32-14-9-8-12-26(32)20-37-23(3)29(33)30-25-13-15-31(19-25)18-24-10-6-5-7-11-24/h5-7,10-11,16-17,23,25-26H,8-9,12-15,18-20H2,1-4H3,(H,30,33)
InChIKeyJYRBVUVJHVGCJT-UHFFFAOYSA-N
MW543.73 g/mol
LogP3.65
Rot. Bonds10

About N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide

N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide (PubChem CID 91172972) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide
PubChem CID91172972
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2COC(C)C(=O)NC2CCN(Cc3ccccc3)C2)c(C)c1
InChIInChI=1S/C29H41N3O5S/c1-21-16-27(36-4)17-22(2)28(21)38(34,35)32-14-9-8-12-26(32)20-37-23(3)29(33)30-25-13-15-31(19-25)18-24-10-6-5-7-11-24/h5-7,10-11,16-17,23,25-26H,8-9,12-15,18-20H2,1-4H3,(H,30,33)
InChIKeyJYRBVUVJHVGCJT-UHFFFAOYSA-N
XLogP3.65
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide
CID 90906766
(2S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[[(2S)-oxan-2-yl]methoxy]propanamide
CID 95271771
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-(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
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)acetamide
CID 68630368
methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate
CID 67316486
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]acetamide
CID 66703485
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
N-(1-benzylpiperidin-3-yl)-2-(4-methylphenoxy)propanamide
CID 55645284
N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide
CID 67454704
(2R)-N-(1-benzylpiperidin-4-yl)-2-(2-methylphenoxy)propanamide
CID 27233294

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide (CID 91172972) is N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide is COc1cc(C)c(S(=O)(=O)N2CCCCC2COC(C)C(=O)NC2CCN(Cc3ccccc3)C2)c(C)c1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide?
The InChIKey is JYRBVUVJHVGCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-21-16-27(36-4)17-22(2)28(21)38(34,35)32-14-9-8-12-26(32)20-37-23(3)29(33)30-25-13-15-31(19-25)18-24-10-6-5-7-11-24/h5-7,10-11,16-17,23,25-26H,8-9,12-15,18-20H2,1-4H3,(H,30,33).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide?
N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide has a molecular weight of 543.73 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide is sourced from PubChem (CID 91172972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).