ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate

C20H31N3O5S — CID 8819134

IUPACethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCCCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-3-5-6-11-21-19(24)16-22-12-14-23(15-13-22)29(26,27)18-9-7-17(8-10-18)20(25)28-4-2/h7-10H,3-6,11-16H2,1-2H3,(H,21,24)
InChIKeyOAJKMRZREMRPQF-UHFFFAOYSA-N
MW425.55 g/mol
LogP1.48
Rot. Bonds10

About ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 8819134) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID8819134
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nameethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCCCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-3-5-6-11-21-19(24)16-22-12-14-23(15-13-22)29(26,27)18-9-7-17(8-10-18)20(25)28-4-2/h7-10H,3-6,11-16H2,1-2H3,(H,21,24)
InChIKeyOAJKMRZREMRPQF-UHFFFAOYSA-N
XLogP1.48
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-hexylacetamide
CID 8693160
[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 9338707
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
CID 55354283
4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid
CID 119352613
N-butyl-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 30172353
ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 2998224
ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 42913706
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pentylbenzamide
CID 43924590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate (CID 8819134) is ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate is CCCCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is OAJKMRZREMRPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-3-5-6-11-21-19(24)16-22-12-14-23(15-13-22)29(26,27)18-9-7-17(8-10-18)20(25)28-4-2/h7-10H,3-6,11-16H2,1-2H3,(H,21,24).
What are the key properties of ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 425.55 g/mol, XLogP of 1.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 8819134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).