4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C26H25N3O6S — CID 69494141

About 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 69494141) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 69494141
• Molecular Formula: C26H25N3O6S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.15
• IUPAC Name: 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: COc1cc(OC)c(-c2cccn2C)cc1C=CC(=O)c1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
• InChI: InChI=1S/C26H25N3O6S/c1-17-14-26(27-35-17)28-36(31,32)20-10-7-18(8-11-20)23(30)12-9-19-15-21(22-6-5-13-29(22)2)25(34-4)16-24(19)33-3/h5-16H,1-4H3,(H,27,28)
• InChIKey: SDHJGRJGXULNSZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 112.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 69494141) is 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is COc1cc(OC)c(-c2cccn2C)cc1C=CC(=O)c1ccc(S(=O)(=O)Nc2cc(C)on2)cc1.

What is the InChIKey of 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is SDHJGRJGXULNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-17-14-26(27-35-17)28-36(31,32)20-10-7-18(8-11-20)23(30)12-9-19-15-21(22-6-5-13-29(22)2)25(34-4)16-24(19)33-3/h5-16H,1-4H3,(H,27,28).

What are the key properties of 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 69494141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).