methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate

C18H16N2O4S2 — CID 91630402

IUPACmethyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccnc(-c3cccs3)c2)cc1
InChIInChI=1S/C18H16N2O4S2/c1-24-18(21)14-4-6-15(7-5-14)26(22,23)20-12-13-8-9-19-16(11-13)17-3-2-10-25-17/h2-11,20H,12H2,1H3
InChIKeyQPGZRIJFCNNXIF-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.08
Rot. Bonds6

About methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate

methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate (PubChem CID 91630402) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate
PubChem CID91630402
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Namemethyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccnc(-c3cccs3)c2)cc1
InChIInChI=1S/C18H16N2O4S2/c1-24-18(21)14-4-6-15(7-5-14)26(22,23)20-12-13-8-9-19-16(11-13)17-3-2-10-25-17/h2-11,20H,12H2,1H3
InChIKeyQPGZRIJFCNNXIF-UHFFFAOYSA-N
XLogP3.08
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate (CID 91630402) is methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCc2ccnc(-c3cccs3)c2)cc1.
What is the InChIKey of methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate?
The InChIKey is QPGZRIJFCNNXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-24-18(21)14-4-6-15(7-5-14)26(22,23)20-12-13-8-9-19-16(11-13)17-3-2-10-25-17/h2-11,20H,12H2,1H3.
What are the key properties of methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate?
methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate has a molecular weight of 388.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-thiophen-2-yl-4-pyridinyl)methylsulfamoyl]benzoate is sourced from PubChem (CID 91630402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).