ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate

C18H26N2O5S — CID 113146683

IUPACethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)N1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C18H26N2O5S/c1-3-25-18(22)15-9-5-6-10-16(15)20(26(2,23)24)14-11-17(21)19-12-7-4-8-13-19/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3
InChIKeyWHPKNZWPZPLMNZ-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.03
Rot. Bonds7

About ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate

ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate (PubChem CID 113146683) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
PubChem CID113146683
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Nameethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)N1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C18H26N2O5S/c1-3-25-18(22)15-9-5-6-10-16(15)20(26(2,23)24)14-11-17(21)19-12-7-4-8-13-19/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3
InChIKeyWHPKNZWPZPLMNZ-UHFFFAOYSA-N
XLogP2.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146688
N-(2-bromophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113146031
N-(3-chloro-2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113143965
ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146691
ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113072126
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 113142063
N-(2-ethoxyphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113144795
N-(5-chloro-2-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113144037
ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 113072144
N-(2-ethoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 846617
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide
CID 113145157
methyl 2-[acetyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 113131207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate?
The IUPAC name of ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate (CID 113146683) is ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate?
The canonical SMILES for ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate is CCOC(=O)c1ccccc1N(CCC(=O)N1CCCCC1)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate?
The InChIKey is WHPKNZWPZPLMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-25-18(22)15-9-5-6-10-16(15)20(26(2,23)24)14-11-17(21)19-12-7-4-8-13-19/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3.
What are the key properties of ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate?
ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate has a molecular weight of 382.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate is sourced from PubChem (CID 113146683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).