ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate

C14H20N2O5S — CID 113072126

IUPACethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCNC(C)=O)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-4-21-14(18)12-7-5-6-8-13(12)16(22(3,19)20)10-9-15-11(2)17/h5-8H,4,9-10H2,1-3H3,(H,15,17)
InChIKeyGSXVJBPDPYRECU-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.77
Rot. Bonds7

About ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate

ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate (PubChem CID 113072126) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
PubChem CID113072126
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Nameethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCNC(C)=O)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-4-21-14(18)12-7-5-6-8-13(12)16(22(3,19)20)10-9-15-11(2)17/h5-8H,4,9-10H2,1-3H3,(H,15,17)
InChIKeyGSXVJBPDPYRECU-UHFFFAOYSA-N
XLogP0.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113071138
ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 113072144
ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate
CID 113072131
N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113069155
ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146691
ethyl 2-[(2-anilino-2-oxoethyl)-methylsulfonylamino]benzoate
CID 113157108
N-[2-(2-bromo-N-methylsulfonylanilino)ethyl]acetamide
CID 113071538
methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate
CID 113071161
ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 113146683
2-methyl-N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068533
N-[2-(2,3-dichloro-N-methylsulfonylanilino)ethyl]acetamide
CID 113072046
ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate?
The IUPAC name of ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate (CID 113072126) is ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate is CCOC(=O)c1ccccc1N(CCNC(C)=O)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate?
The InChIKey is GSXVJBPDPYRECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-4-21-14(18)12-7-5-6-8-13(12)16(22(3,19)20)10-9-15-11(2)17/h5-8H,4,9-10H2,1-3H3,(H,15,17).
What are the key properties of ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate?
ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate has a molecular weight of 328.39 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 113072126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).