ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate

C24H31N3O5S — CID 42913706

IUPACethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(C)c3ccccc3C)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-4-32-24(29)20-9-11-21(12-10-20)33(30,31)27-15-13-26(14-16-27)17-23(28)25-19(3)22-8-6-5-7-18(22)2/h5-12,19H,4,13-17H2,1-3H3,(H,25,28)
InChIKeySZIXKCLONLOYCM-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.36
Rot. Bonds8

About ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 42913706) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID42913706
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nameethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(C)c3ccccc3C)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-4-32-24(29)20-9-11-21(12-10-20)33(30,31)27-15-13-26(14-16-27)17-23(28)25-19(3)22-8-6-5-7-18(22)2/h5-12,19H,4,13-17H2,1-3H3,(H,25,28)
InChIKeySZIXKCLONLOYCM-UHFFFAOYSA-N
XLogP2.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate 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

ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 4847165
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 8746920
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8746936
ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 2998224
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8554158
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2655486
N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71902945
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (CID 42913706) is ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(C)c3ccccc3C)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is SZIXKCLONLOYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-4-32-24(29)20-9-11-21(12-10-20)33(30,31)27-15-13-26(14-16-27)17-23(28)25-19(3)22-8-6-5-7-18(22)2/h5-12,19H,4,13-17H2,1-3H3,(H,25,28).
What are the key properties of ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 473.60 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 42913706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).