ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate

C17H26N2O5S — CID 113146691

IUPACethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C17H26N2O5S/c1-6-24-16(21)13-9-7-8-10-14(13)19(25(5,22)23)12-11-15(20)18-17(2,3)4/h7-10H,6,11-12H2,1-5H3,(H,18,20)
InChIKeyURAUEYNUIOMKFV-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.93
Rot. Bonds7

About ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate

ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate (PubChem CID 113146691) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
PubChem CID113146691
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Nameethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C17H26N2O5S/c1-6-24-16(21)13-9-7-8-10-14(13)19(25(5,22)23)12-11-15(20)18-17(2,3)4/h7-10H,6,11-12H2,1-5H3,(H,18,20)
InChIKeyURAUEYNUIOMKFV-UHFFFAOYSA-N
XLogP1.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 113141646
N-tert-butyl-3-(2-ethyl-N-methylsulfonylanilino)propanamide
CID 113142715
N-tert-butyl-3-(2-methoxy-N-methylsulfonylanilino)propanamide
CID 113144500
N-tert-butyl-3-(2-chloro-N-methylsulfonylanilino)propanamide
CID 113143702
ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
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CID 113145028
N-tert-butyl-3-(N-methylsulfonyl-2-propan-2-ylanilino)propanamide
CID 113143001
ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate
CID 113072131
ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 113146683
ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146688
ethyl 2-[(2-anilino-2-oxoethyl)-methylsulfonylamino]benzoate
CID 113157108
ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 113072144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
The IUPAC name of ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate (CID 113146691) is ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
The canonical SMILES for ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate is CCOC(=O)c1ccccc1N(CCC(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
The InChIKey is URAUEYNUIOMKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-6-24-16(21)13-9-7-8-10-14(13)19(25(5,22)23)12-11-15(20)18-17(2,3)4/h7-10H,6,11-12H2,1-5H3,(H,18,20).
What are the key properties of ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate has a molecular weight of 370.47 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113146691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).