ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate

C17H26N2O5S — CID 113072131

IUPACethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCNC(=O)CC(C)C)S(C)(=O)=O
InChIInChI=1S/C17H26N2O5S/c1-5-24-17(21)14-8-6-7-9-15(14)19(25(4,22)23)11-10-18-16(20)12-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,18,20)
InChIKeyVFBBQNDZXWYLTJ-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.79
Rot. Bonds9

About ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate

ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate (PubChem CID 113072131) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate
PubChem CID113072131
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Nameethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCNC(=O)CC(C)C)S(C)(=O)=O
InChIInChI=1S/C17H26N2O5S/c1-5-24-17(21)14-8-6-7-9-15(14)19(25(4,22)23)11-10-18-16(20)12-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,18,20)
InChIKeyVFBBQNDZXWYLTJ-UHFFFAOYSA-N
XLogP1.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113072126
ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 113072144
N-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
CID 113069981
ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146691
N-[2-(2,3-dichloro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
CID 113072052
methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145571
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113071138
ethyl 2-[(2-anilino-2-oxoethyl)-methylsulfonylamino]benzoate
CID 113157108
methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 113155847
methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate
CID 113071161
ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 113146683
N-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
CID 113070286

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate?
The IUPAC name of ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate (CID 113072131) is ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate.
What is the SMILES notation for ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate?
The canonical SMILES for ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate is CCOC(=O)c1ccccc1N(CCNC(=O)CC(C)C)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate?
The InChIKey is VFBBQNDZXWYLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-5-24-17(21)14-8-6-7-9-15(14)19(25(4,22)23)11-10-18-16(20)12-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,18,20).
What are the key properties of ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate?
ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate has a molecular weight of 370.47 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 113072131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).