ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate

C29H41N3O8S — CID 46088651

IUPACethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)N1CCN(c2cc(S(=O)(=O)N(C)CCc3ccc(OC)c(OC)c3)ccc2OC)CC1
InChIInChI=1S/C29H41N3O8S/c1-6-40-29(34)9-7-8-28(33)32-18-16-31(17-19-32)24-21-23(11-13-25(24)37-3)41(35,36)30(2)15-14-22-10-12-26(38-4)27(20-22)39-5/h10-13,20-21H,6-9,14-19H2,1-5H3
InChIKeyGTDSZPFDBFMXJS-UHFFFAOYSA-N
MW591.73 g/mol
LogP2.96
Rot. Bonds14

About ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate

ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 46088651) has the molecular formula C29H41N3O8S and a molecular weight of 591.73 g/mol. Its IUPAC name is ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
PubChem CID46088651
Molecular FormulaC29H41N3O8S
Molecular Weight591.73 g/mol
Exact Mass591.26
IUPAC Nameethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)N1CCN(c2cc(S(=O)(=O)N(C)CCc3ccc(OC)c(OC)c3)ccc2OC)CC1
InChIInChI=1S/C29H41N3O8S/c1-6-40-29(34)9-7-8-28(33)32-18-16-31(17-19-32)24-21-23(11-13-25(24)37-3)41(35,36)30(2)15-14-22-10-12-26(38-4)27(20-22)39-5/h10-13,20-21H,6-9,14-19H2,1-5H3
InChIKeyGTDSZPFDBFMXJS-UHFFFAOYSA-N
XLogP2.96
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(6-chlorohexanoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088655
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088653
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 46088570
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
[(2S)-1-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46088701
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088484
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088839
3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088799
N,N-diethyl-4-methoxy-3-(4-undecanoylpiperazin-1-yl)benzenesulfonamide
CID 46088273
ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 46088258
[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 98418772
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate (CID 46088651) is ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate is CCOC(=O)CCCC(=O)N1CCN(c2cc(S(=O)(=O)N(C)CCc3ccc(OC)c(OC)c3)ccc2OC)CC1.
What is the InChIKey of ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate?
The InChIKey is GTDSZPFDBFMXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O8S/c1-6-40-29(34)9-7-8-28(33)32-18-16-31(17-19-32)24-21-23(11-13-25(24)37-3)41(35,36)30(2)15-14-22-10-12-26(38-4)27(20-22)39-5/h10-13,20-21H,6-9,14-19H2,1-5H3.
What are the key properties of ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate?
ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 591.73 g/mol, XLogP of 2.96, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 46088651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).