ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate

C16H25N3O5S — CID 113149927

IUPACethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(CCN(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C16H25N3O5S/c1-5-24-16(21)13-6-8-14(9-7-13)17-15(20)12-19(25(4,22)23)11-10-18(2)3/h6-9H,5,10-12H2,1-4H3,(H,17,20)
InChIKeyJAROLCUBZBSHIC-UHFFFAOYSA-N
MW371.46 g/mol
LogP0.62
Rot. Bonds9

About ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate

ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate (PubChem CID 113149927) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate
PubChem CID113149927
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Nameethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(CCN(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C16H25N3O5S/c1-5-24-16(21)13-6-8-14(9-7-13)17-15(20)12-19(25(4,22)23)11-10-18(2)3/h6-9H,5,10-12H2,1-4H3,(H,17,20)
InChIKeyJAROLCUBZBSHIC-UHFFFAOYSA-N
XLogP0.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 4675849
ethyl 4-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361320
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CID 43423779
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CID 92663958
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
ethyl 4-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]amino]benzoate
CID 24614987
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate (CID 113149927) is ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(CCN(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate?
The InChIKey is JAROLCUBZBSHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-5-24-16(21)13-6-8-14(9-7-13)17-15(20)12-19(25(4,22)23)11-10-18(2)3/h6-9H,5,10-12H2,1-4H3,(H,17,20).
What are the key properties of ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate?
ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate has a molecular weight of 371.46 g/mol, XLogP of 0.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(dimethylamino)ethyl-methylsulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 113149927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).