3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide

C22H28N2O4S — CID 108736229

IUPAC3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCCc1ccc(OCCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-2-18-5-9-20(10-6-18)28-16-13-22(25)23-17-19-7-11-21(12-8-19)29(26,27)24-14-3-4-15-24/h5-12H,2-4,13-17H2,1H3,(H,23,25)
InChIKeyXIKBUOXSMDQHIS-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.12
Rot. Bonds9

About 3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide

3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide (PubChem CID 108736229) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
PubChem CID108736229
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCCc1ccc(OCCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-2-18-5-9-20(10-6-18)28-16-13-22(25)23-17-19-7-11-21(12-8-19)29(26,27)24-14-3-4-15-24/h5-12H,2-4,13-17H2,1H3,(H,23,25)
InChIKeyXIKBUOXSMDQHIS-UHFFFAOYSA-N
XLogP3.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide
CID 108736110
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875081
3-(3-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 55797955
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 28562564
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
CID 28554565
2-(4-morpholin-4-ylsulfonylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28562499
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28562368
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875042
N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3-phenoxypropanamide
CID 108561671
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one
CID 108569435
1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874935
2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875034

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The IUPAC name of 3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide (CID 108736229) is 3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for 3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide is CCc1ccc(OCCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The InChIKey is XIKBUOXSMDQHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-2-18-5-9-20(10-6-18)28-16-13-22(25)23-17-19-7-11-21(12-8-19)29(26,27)24-14-3-4-15-24/h5-12H,2-4,13-17H2,1H3,(H,23,25).
What are the key properties of 3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide has a molecular weight of 416.54 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 108736229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).