methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate

C20H20N2O4S2 — CID 71796638

IUPACmethyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(CCc2cccs2)Cc2cccnc2)cc1
InChIInChI=1S/C20H20N2O4S2/c1-26-20(23)17-6-8-19(9-7-17)28(24,25)22(12-10-18-5-3-13-27-18)15-16-4-2-11-21-14-16/h2-9,11,13-14H,10,12,15H2,1H3
InChIKeyZNNHOPLBRMLSFD-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.36
Rot. Bonds8

About methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate

methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate (PubChem CID 71796638) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate
PubChem CID71796638
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Namemethyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(CCc2cccs2)Cc2cccnc2)cc1
InChIInChI=1S/C20H20N2O4S2/c1-26-20(23)17-6-8-19(9-7-17)28(24,25)22(12-10-18-5-3-13-27-18)15-16-4-2-11-21-14-16/h2-9,11,13-14H,10,12,15H2,1H3
InChIKeyZNNHOPLBRMLSFD-UHFFFAOYSA-N
XLogP3.36
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate (CID 71796638) is methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(CCc2cccs2)Cc2cccnc2)cc1.
What is the InChIKey of methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate?
The InChIKey is ZNNHOPLBRMLSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-26-20(23)17-6-8-19(9-7-17)28(24,25)22(12-10-18-5-3-13-27-18)15-16-4-2-11-21-14-16/h2-9,11,13-14H,10,12,15H2,1H3.
What are the key properties of methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate?
methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate has a molecular weight of 416.52 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[pyridin-3-ylmethyl(2-thiophen-2-ylethyl)sulfamoyl]benzoate is sourced from PubChem (CID 71796638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).