ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate

C18H27N3O5S — CID 113156731

IUPACethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(=O)N2CCN(CC)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H27N3O5S/c1-4-19-10-12-20(13-11-19)17(22)14-21(27(3,24)25)16-8-6-15(7-9-16)18(23)26-5-2/h6-9H,4-5,10-14H2,1-3H3
InChIKeyZHVDHNTVUOTNDM-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.79
Rot. Bonds7

About ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate

ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 113156731) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID113156731
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(=O)N2CCN(CC)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H27N3O5S/c1-4-19-10-12-20(13-11-19)17(22)14-21(27(3,24)25)16-8-6-15(7-9-16)18(23)26-5-2/h6-9H,4-5,10-14H2,1-3H3
InChIKeyZHVDHNTVUOTNDM-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

N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)methanesulfonamide
CID 2207186
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156021
N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 2975680
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)methanesulfonamide
CID 113155268
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 1090625
N-(4-ethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142796
ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1148688
N-benzyl-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 21372396
N-benzyl-N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]methanesulfonamide
CID 30129117
N,N-dimethyl-4-[methylsulfonyl-(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 30256695
N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-prop-2-enylmethanesulfonamide
CID 2967848
ethyl 4-[2-(3-chloro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1143028

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 113156731) is ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate is CCOC(=O)c1ccc(N(CC(=O)N2CCN(CC)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is ZHVDHNTVUOTNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-4-19-10-12-20(13-11-19)17(22)14-21(27(3,24)25)16-8-6-15(7-9-16)18(23)26-5-2/h6-9H,4-5,10-14H2,1-3H3.
What are the key properties of ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-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 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113156731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).