N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C22H28N2O6S — CID 28552166

IUPACN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
InChIInChI=1S/C22H28N2O6S/c1-16(17-6-11-20(28-2)21(14-17)29-3)23-22(25)15-30-18-7-9-19(10-8-18)31(26,27)24-12-4-5-13-24/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyYNWPCJXISRFSJA-MRXNPFEDSA-N
MW448.54 g/mol
LogP2.74
Rot. Bonds9

About N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 28552166) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID28552166
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
InChIInChI=1S/C22H28N2O6S/c1-16(17-6-11-20(28-2)21(14-17)29-3)23-22(25)15-30-18-7-9-19(10-8-18)31(26,27)24-12-4-5-13-24/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyYNWPCJXISRFSJA-MRXNPFEDSA-N
XLogP2.74
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 43873383
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43873489
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43873697
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28552177
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28554554
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-(phenylsulfamoyl)phenoxy]acetamide
CID 28553112
N-butan-2-yl-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4695524
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 43873363
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 55397390
2-(4-tert-butylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329495
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 28552303
2-(3,5-dimethoxyphenoxy)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92685210

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 28552166) is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC.
What is the InChIKey of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is YNWPCJXISRFSJA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-16(17-6-11-20(28-2)21(14-17)29-3)23-22(25)15-30-18-7-9-19(10-8-18)31(26,27)24-12-4-5-13-24/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,23,25)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 448.54 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 28552166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).