4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C27H32N4O7S — CID 4164190

About 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 4164190) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 4164190
• Molecular Formula: C27H32N4O7S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.20
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OCC)c(OCC)c(OCC)c3)o2)cc1
• InChI: InChI=1S/C27H32N4O7S/c1-6-15-31(16-7-2)39(33,34)21-13-11-19(12-14-21)25(32)28-27-30-29-26(38-27)20-17-22(35-8-3)24(37-10-5)23(18-20)36-9-4/h6-7,11-14,17-18H,1-2,8-10,15-16H2,3-5H3,(H,28,30,32)
• InChIKey: UHTJHIIAKISYTG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 133.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 4164190) is 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OCC)c(OCC)c(OCC)c3)o2)cc1.

What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is UHTJHIIAKISYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-6-15-31(16-7-2)39(33,34)21-13-11-19(12-14-21)25(32)28-27-30-29-26(38-27)20-17-22(35-8-3)24(37-10-5)23(18-20)36-9-4/h6-7,11-14,17-18H,1-2,8-10,15-16H2,3-5H3,(H,28,30,32).

What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 556.64 g/mol, XLogP of 4.55, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 4164190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).