ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate

C17H21N3O4S — CID 39660370

IUPACethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCc2cccnc2N(C)C)cc1
InChIInChI=1S/C17H21N3O4S/c1-4-24-17(21)13-7-9-15(10-8-13)25(22,23)19-12-14-6-5-11-18-16(14)20(2)3/h5-11,19H,4,12H2,1-3H3
InChIKeyAAOFGLPNKMXHGL-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.80
Rot. Bonds7

About ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate

ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate (PubChem CID 39660370) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
PubChem CID39660370
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Nameethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCc2cccnc2N(C)C)cc1
InChIInChI=1S/C17H21N3O4S/c1-4-24-17(21)13-7-9-15(10-8-13)25(22,23)19-12-14-6-5-11-18-16(14)20(2)3/h5-11,19H,4,12H2,1-3H3
InChIKeyAAOFGLPNKMXHGL-UHFFFAOYSA-N
XLogP1.80
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate (CID 39660370) is ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCc2cccnc2N(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate?
The InChIKey is AAOFGLPNKMXHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-4-24-17(21)13-7-9-15(10-8-13)25(22,23)19-12-14-6-5-11-18-16(14)20(2)3/h5-11,19H,4,12H2,1-3H3.
What are the key properties of ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate?
ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate has a molecular weight of 363.44 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate is sourced from PubChem (CID 39660370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).