2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid

C25H34N2O7S — CID 69217513

About 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid

2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid (PubChem CID 69217513) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid.

Molecular Properties

• Compound Name: 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid
• PubChem CID: 69217513
• Molecular Formula: C25H34N2O7S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid
• SMILES: COc1ccccc1CCN(CCCCC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1)C(=O)O
• InChI: InChI=1S/C25H34N2O7S/c1-18(2)26-35(31,32)24-17-20(12-13-23(24)34-4)21(28)10-7-8-15-27(25(29)30)16-14-19-9-5-6-11-22(19)33-3/h5-6,9,11-13,17-18,26H,7-8,10,14-16H2,1-4H3,(H,29,30)
• InChIKey: JULILMVTOSTMFB-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid?

The IUPAC name of 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid (CID 69217513) is 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid.

What is the SMILES notation for 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid?

The canonical SMILES for 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid is COc1ccccc1CCN(CCCCC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1)C(=O)O.

What is the InChIKey of 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid?

The InChIKey is JULILMVTOSTMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7S/c1-18(2)26-35(31,32)24-17-20(12-13-23(24)34-4)21(28)10-7-8-15-27(25(29)30)16-14-19-9-5-6-11-22(19)33-3/h5-6,9,11-13,17-18,26H,7-8,10,14-16H2,1-4H3,(H,29,30).

What are the key properties of 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid?

2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid has a molecular weight of 506.62 g/mol, XLogP of 3.97, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid is sourced from PubChem (CID 69217513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).