3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid

C18H15N3O4S — CID 56862474

IUPAC3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid
SMILESO=C(O)c1cc(-c2cncnc2)cc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H15N3O4S/c22-18(23)15-6-14(16-10-19-12-20-11-16)7-17(8-15)26(24,25)21-9-13-4-2-1-3-5-13/h1-8,10-12,21H,9H2,(H,22,23)
InChIKeyRRIDZCIYCUFKOX-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.32
Rot. Bonds6

About 3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid

3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid (PubChem CID 56862474) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid
PubChem CID56862474
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid
SMILESO=C(O)c1cc(-c2cncnc2)cc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H15N3O4S/c22-18(23)15-6-14(16-10-19-12-20-11-16)7-17(8-15)26(24,25)21-9-13-4-2-1-3-5-13/h1-8,10-12,21H,9H2,(H,22,23)
InChIKeyRRIDZCIYCUFKOX-UHFFFAOYSA-N
XLogP2.32
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid?
The IUPAC name of 3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid (CID 56862474) is 3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid.
What is the SMILES notation for 3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid?
The canonical SMILES for 3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid is O=C(O)c1cc(-c2cncnc2)cc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid?
The InChIKey is RRIDZCIYCUFKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-18(23)15-6-14(16-10-19-12-20-11-16)7-17(8-15)26(24,25)21-9-13-4-2-1-3-5-13/h1-8,10-12,21H,9H2,(H,22,23).
What are the key properties of 3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid?
3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid has a molecular weight of 369.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-5-pyrimidin-5-ylbenzoic acid is sourced from PubChem (CID 56862474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).