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

C22H32N4O6S — CID 2998224

IUPACethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C22H32N4O6S/c1-2-32-21(28)17-8-10-19(11-9-17)33(30,31)26-14-12-25(13-15-26)16-20(27)24-22(29)23-18-6-4-3-5-7-18/h8-11,18H,2-7,12-16H2,1H3,(H2,23,24,27,29)
InChIKeyXIUPRORGTIZASM-UHFFFAOYSA-N
MW480.59 g/mol
LogP1.33
Rot. Bonds7

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

ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 2998224) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID2998224
Molecular FormulaC22H32N4O6S
Molecular Weight480.59 g/mol
Exact Mass480.20
IUPAC Nameethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C22H32N4O6S/c1-2-32-21(28)17-8-10-19(11-9-17)33(30,31)26-14-12-25(13-15-26)16-20(27)24-22(29)23-18-6-4-3-5-7-18/h8-11,18H,2-7,12-16H2,1H3,(H2,23,24,27,29)
InChIKeyXIUPRORGTIZASM-UHFFFAOYSA-N
XLogP1.33
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

N-cyclopentyl-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 31344259
N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 9450836
ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
CID 8749511
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377101
N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 52920699
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
N-cyclohexyl-4-(4-ethylpiperazin-1-yl)sulfonylbenzamide
CID 109059487
ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 55793812
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 55353755
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide
CID 16599138
N-(cyclopentylcarbamoyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749172

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (CID 2998224) is ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is XIUPRORGTIZASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S/c1-2-32-21(28)17-8-10-19(11-9-17)33(30,31)26-14-12-25(13-15-26)16-20(27)24-22(29)23-18-6-4-3-5-7-18/h8-11,18H,2-7,12-16H2,1H3,(H2,23,24,27,29).
What are the key properties of ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 480.59 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2998224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).