3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide

C26H21N3O6S — CID 43974843

About 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide

3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide (PubChem CID 43974843) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide
• PubChem CID: 43974843
• Molecular Formula: C26H21N3O6S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.12
• IUPAC Name: 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide
• SMILES: CC(C)S(=O)(=O)c1ccc(Cc2nnc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)o2)cc1
• InChI: InChI=1S/C26H21N3O6S/c1-15(2)36(32,33)18-10-7-16(8-11-18)13-23-28-29-26(35-23)27-24(30)21-14-20-19-6-4-3-5-17(19)9-12-22(20)34-25(21)31/h3-12,14-15H,13H2,1-2H3,(H,27,29,30)
• InChIKey: OTWIMBRRCFTOAX-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 132.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide?

The IUPAC name of 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide (CID 43974843) is 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide.

What is the SMILES notation for 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide?

The canonical SMILES for 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide is CC(C)S(=O)(=O)c1ccc(Cc2nnc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)o2)cc1.

What is the InChIKey of 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide?

The InChIKey is OTWIMBRRCFTOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6S/c1-15(2)36(32,33)18-10-7-16(8-11-18)13-23-28-29-26(35-23)27-24(30)21-14-20-19-6-4-3-5-17(19)9-12-22(20)34-25(21)31/h3-12,14-15H,13H2,1-2H3,(H,27,29,30).

What are the key properties of 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide?

3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide is sourced from PubChem (CID 43974843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).