1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone

C24H31N3O5S — CID 55578358

IUPAC1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
SMILESCc1cccc(CN2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1
InChIInChI=1S/C24H31N3O5S/c1-20-3-2-4-21(17-20)18-25-9-11-26(12-10-25)24(28)19-32-22-5-7-23(8-6-22)33(29,30)27-13-15-31-16-14-27/h2-8,17H,9-16,18-19H2,1H3
InChIKeyPDYRJRJPLKCJBZ-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.74
Rot. Bonds7

About 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone (PubChem CID 55578358) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
PubChem CID55578358
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
SMILESCc1cccc(CN2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1
InChIInChI=1S/C24H31N3O5S/c1-20-3-2-4-21(17-20)18-25-9-11-26(12-10-25)24(28)19-32-22-5-7-23(8-6-22)33(29,30)27-13-15-31-16-14-27/h2-8,17H,9-16,18-19H2,1H3
InChIKeyPDYRJRJPLKCJBZ-UHFFFAOYSA-N
XLogP1.74
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone with MolForge

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Related Compounds

4-[4-[(3-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9332672
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
2-(4-morpholin-4-ylsulfonylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 45372569
1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 7741281
1-morpholin-4-yl-2-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-1-yl]ethanone
CID 30961426
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 27125800
1-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55356323
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide
CID 55528813

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone (CID 55578358) is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone is Cc1cccc(CN2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1.
What is the InChIKey of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
The InChIKey is PDYRJRJPLKCJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-20-3-2-4-21(17-20)18-25-9-11-26(12-10-25)24(28)19-32-22-5-7-23(8-6-22)33(29,30)27-13-15-31-16-14-27/h2-8,17H,9-16,18-19H2,1H3.
What are the key properties of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone has a molecular weight of 473.60 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 55578358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).