N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C21H26N2O5S — CID 1084089

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCOc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-27-18-6-4-17(5-7-18)12-13-22-21(24)16-28-19-8-10-20(11-9-19)29(25,26)23-14-2-3-15-23/h4-11H,2-3,12-16H2,1H3,(H,22,24)
InChIKeyJLRLDERCMLFYQQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.22
Rot. Bonds9

About N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 1084089) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID1084089
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCOc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-27-18-6-4-17(5-7-18)12-13-22-21(24)16-28-19-8-10-20(11-9-19)29(25,26)23-14-2-3-15-23/h4-11H,2-3,12-16H2,1H3,(H,22,24)
InChIKeyJLRLDERCMLFYQQ-UHFFFAOYSA-N
XLogP2.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 1084089) is N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is JLRLDERCMLFYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-18-6-4-17(5-7-18)12-13-22-21(24)16-28-19-8-10-20(11-9-19)29(25,26)23-14-2-3-15-23/h4-11H,2-3,12-16H2,1H3,(H,22,24).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 1084089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).