methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate

C16H19N3O4S — CID 39660509

IUPACmethyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCc2cccnc2N(C)C)c1
InChIInChI=1S/C16H19N3O4S/c1-19(2)15-13(7-5-9-17-15)11-18-24(21,22)14-8-4-6-12(10-14)16(20)23-3/h4-10,18H,11H2,1-3H3
InChIKeyABYXDCVAQGLUAJ-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.41
Rot. Bonds6

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

methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate (PubChem CID 39660509) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
PubChem CID39660509
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Namemethyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCc2cccnc2N(C)C)c1
InChIInChI=1S/C16H19N3O4S/c1-19(2)15-13(7-5-9-17-15)11-18-24(21,22)14-8-4-6-12(10-14)16(20)23-3/h4-10,18H,11H2,1-3H3
InChIKeyABYXDCVAQGLUAJ-UHFFFAOYSA-N
XLogP1.41
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate (CID 39660509) is methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NCc2cccnc2N(C)C)c1.
What is the InChIKey of methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate?
The InChIKey is ABYXDCVAQGLUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-19(2)15-13(7-5-9-17-15)11-18-24(21,22)14-8-4-6-12(10-14)16(20)23-3/h4-10,18H,11H2,1-3H3.
What are the key properties of methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate?
methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate has a molecular weight of 349.41 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate is sourced from PubChem (CID 39660509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).