ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate

C18H27N3O5S — CID 113146688

IUPACethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)N1CCN(C)CC1)S(C)(=O)=O
InChIInChI=1S/C18H27N3O5S/c1-4-26-18(23)15-7-5-6-8-16(15)21(27(3,24)25)10-9-17(22)20-13-11-19(2)12-14-20/h5-8H,4,9-14H2,1-3H3
InChIKeyACKMZUJISQVHMG-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.79
Rot. Bonds7

About ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate

ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate (PubChem CID 113146688) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate
PubChem CID113146688
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)N1CCN(C)CC1)S(C)(=O)=O
InChIInChI=1S/C18H27N3O5S/c1-4-26-18(23)15-7-5-6-8-16(15)21(27(3,24)25)10-9-17(22)20-13-11-19(2)12-14-20/h5-8H,4,9-14H2,1-3H3
InChIKeyACKMZUJISQVHMG-UHFFFAOYSA-N
XLogP0.79
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 113146683
N-(2-ethoxyphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113144795
methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155867
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide
CID 113147065
ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146691
ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113072126
N-(2-ethyl-6-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142905
N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide
CID 113141610
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide
CID 113142578
N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113143308
N-(2-bromophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113146031
ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate
CID 113072131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate?
The IUPAC name of ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate (CID 113146688) is ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate?
The canonical SMILES for ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate is CCOC(=O)c1ccccc1N(CCC(=O)N1CCN(C)CC1)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate?
The InChIKey is ACKMZUJISQVHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-4-26-18(23)15-7-5-6-8-16(15)21(27(3,24)25)10-9-17(22)20-13-11-19(2)12-14-20/h5-8H,4,9-14H2,1-3H3.
What are the key properties of ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate?
ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate has a molecular weight of 397.50 g/mol, XLogP of 0.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113146688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).