3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide

C28H27N3O8S2 — CID 4844550

About 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide

3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 4844550) has the molecular formula C28H27N3O8S2 and a molecular weight of 597.67 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
• PubChem CID: 4844550
• Molecular Formula: C28H27N3O8S2
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.12
• IUPAC Name: 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(NS(=O)(=O)c2cc(NC(=O)C=Cc3ccc(S(=O)(=O)NCc4ccco4)cc3)ccc2OC)cc1
• InChI: InChI=1S/C28H27N3O8S2/c1-37-23-11-8-21(9-12-23)31-41(35,36)27-18-22(10-15-26(27)38-2)30-28(32)16-7-20-5-13-25(14-6-20)40(33,34)29-19-24-4-3-17-39-24/h3-18,29,31H,19H2,1-2H3,(H,30,32)
• InChIKey: WTSTTYBCMWALAF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 153.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
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 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide?

The IUPAC name of 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide (CID 4844550) is 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide.

What is the SMILES notation for 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide?

The canonical SMILES for 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)C=Cc3ccc(S(=O)(=O)NCc4ccco4)cc3)ccc2OC)cc1.

What is the InChIKey of 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide?

The InChIKey is WTSTTYBCMWALAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O8S2/c1-37-23-11-8-21(9-12-23)31-41(35,36)27-18-22(10-15-26(27)38-2)30-28(32)16-7-20-5-13-25(14-6-20)40(33,34)29-19-24-4-3-17-39-24/h3-18,29,31H,19H2,1-2H3,(H,30,32).

What are the key properties of 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide?

3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 597.67 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 4844550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).