4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide

C25H23N5O5S — CID 6892851

IUPAC4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1
InChIInChI=1S/C25H23N5O5S/c1-2-16-34-20-8-4-19(5-9-20)24(31)29-28-17-21-10-13-23(35-21)18-6-11-22(12-7-18)36(32,33)30-25-26-14-3-15-27-25/h3-15,17H,2,16H2,1H3,(H,29,31)(H,26,27,30)/b28-17+
InChIKeyNMBPZNDYLRGRDN-OGLMXYFKSA-N
MW505.56 g/mol
LogP4.09
Rot. Bonds10

About 4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide

4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide (PubChem CID 6892851) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is 4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide
PubChem CID6892851
Molecular FormulaC25H23N5O5S
Molecular Weight505.56 g/mol
Exact Mass505.14
IUPAC Name4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1
InChIInChI=1S/C25H23N5O5S/c1-2-16-34-20-8-4-19(5-9-20)24(31)29-28-17-21-10-13-23(35-21)18-6-11-22(12-7-18)36(32,33)30-25-26-14-3-15-27-25/h3-15,17H,2,16H2,1H3,(H,29,31)(H,26,27,30)/b28-17+
InChIKeyNMBPZNDYLRGRDN-OGLMXYFKSA-N
XLogP4.09
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide (CID 6892851) is 4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1.
What is the InChIKey of 4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide?
The InChIKey is NMBPZNDYLRGRDN-OGLMXYFKSA-N. The full InChI is InChI=1S/C25H23N5O5S/c1-2-16-34-20-8-4-19(5-9-20)24(31)29-28-17-21-10-13-23(35-21)18-6-11-22(12-7-18)36(32,33)30-25-26-14-3-15-27-25/h3-15,17H,2,16H2,1H3,(H,29,31)(H,26,27,30)/b28-17+.
What are the key properties of 4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide?
4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide has a molecular weight of 505.56 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 6892851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).