2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide

C28H39N3O5S — CID 68778665

IUPAC2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)C(OCC(=O)NCc2ccc(N3CCCCC3)cc2)C2CCCN2)c(C)c1
InChIInChI=1S/C28H39N3O5S/c1-20-16-24(35-3)17-21(2)27(20)37(33,34)28(25-8-7-13-29-25)36-19-26(32)30-18-22-9-11-23(12-10-22)31-14-5-4-6-15-31/h9-12,16-17,25,28-29H,4-8,13-15,18-19H2,1-3H3,(H,30,32)
InChIKeyQFMKYLPSSDXAHE-UHFFFAOYSA-N
MW529.70 g/mol
LogP3.49
Rot. Bonds10

About 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide

2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide (PubChem CID 68778665) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
PubChem CID68778665
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)C(OCC(=O)NCc2ccc(N3CCCCC3)cc2)C2CCCN2)c(C)c1
InChIInChI=1S/C28H39N3O5S/c1-20-16-24(35-3)17-21(2)27(20)37(33,34)28(25-8-7-13-29-25)36-19-26(32)30-18-22-9-11-23(12-10-22)31-14-5-4-6-15-31/h9-12,16-17,25,28-29H,4-8,13-15,18-19H2,1-3H3,(H,30,32)
InChIKeyQFMKYLPSSDXAHE-UHFFFAOYSA-N
XLogP3.49
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 68781167
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 143632519
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 67456239
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CID 46391547
2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 50945079
4-methoxy-2,6-dimethyl-N-[(4-morpholin-4-ylphenyl)methyl]benzenesulfonamide
CID 94249243
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
5-methoxy-3-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 55659157
N'-[(4-methoxyphenyl)methyl]-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892077
(2R)-2-(3-methoxyphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 99959505
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109003193
2-(4-chloro-3-methylphenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 132658438

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide (CID 68778665) is 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide is COc1cc(C)c(S(=O)(=O)C(OCC(=O)NCc2ccc(N3CCCCC3)cc2)C2CCCN2)c(C)c1.
What is the InChIKey of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
The InChIKey is QFMKYLPSSDXAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-20-16-24(35-3)17-21(2)27(20)37(33,34)28(25-8-7-13-29-25)36-19-26(32)30-18-22-9-11-23(12-10-22)31-14-5-4-6-15-31/h9-12,16-17,25,28-29H,4-8,13-15,18-19H2,1-3H3,(H,30,32).
What are the key properties of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide has a molecular weight of 529.70 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 68778665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).