3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide

C23H31N3O4S — CID 108736110

IUPAC3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide
SMILESCCc1ccc(OCCC(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C23H31N3O4S/c1-3-19-4-8-21(9-5-19)30-17-12-23(27)24-18-20-6-10-22(11-7-20)31(28,29)26-15-13-25(2)14-16-26/h4-11H,3,12-18H2,1-2H3,(H,24,27)
InChIKeyOWZLTLZTMVADAF-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.27
Rot. Bonds9

About 3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide

3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide (PubChem CID 108736110) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide
PubChem CID108736110
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide
SMILESCCc1ccc(OCCC(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C23H31N3O4S/c1-3-19-4-8-21(9-5-19)30-17-12-23(27)24-18-20-6-10-22(11-7-20)31(28,29)26-15-13-25(2)14-16-26/h4-11H,3,12-18H2,1-2H3,(H,24,27)
InChIKeyOWZLTLZTMVADAF-UHFFFAOYSA-N
XLogP2.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 108736229
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one
CID 108569435
N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3-phenoxypropanamide
CID 108561671
3-(3-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 55797955
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875081
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 28562564
3-(4-methylphenoxy)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 108789911
3-(2-methylphenoxy)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 27861911
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 50767947
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide?
The IUPAC name of 3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide (CID 108736110) is 3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide.
What is the SMILES notation for 3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide?
The canonical SMILES for 3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide is CCc1ccc(OCCC(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide?
The InChIKey is OWZLTLZTMVADAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-3-19-4-8-21(9-5-19)30-17-12-23(27)24-18-20-6-10-22(11-7-20)31(28,29)26-15-13-25(2)14-16-26/h4-11H,3,12-18H2,1-2H3,(H,24,27).
What are the key properties of 3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide?
3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide has a molecular weight of 445.59 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide is sourced from PubChem (CID 108736110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).