3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea

C33H31N3O5S — CID 42707039

About 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea

3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea (PubChem CID 42707039) has the molecular formula C33H31N3O5S and a molecular weight of 581.69 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
• PubChem CID: 42707039
• Molecular Formula: C33H31N3O5S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.20
• IUPAC Name: 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)N(CCCNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C33H31N3O5S/c1-40-32-15-8-7-14-31(32)35-33(37)36(27-17-19-29(20-18-27)41-28-12-3-2-4-13-28)23-9-22-34-42(38,39)30-21-16-25-10-5-6-11-26(25)24-30/h2-8,10-21,24,34H,9,22-23H2,1H3,(H,35,37)
• InChIKey: RABGQDDDDZNYSZ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea?

The IUPAC name of 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea (CID 42707039) is 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea.

What is the SMILES notation for 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea?

The canonical SMILES for 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea is COc1ccccc1NC(=O)N(CCCNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea?

The InChIKey is RABGQDDDDZNYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5S/c1-40-32-15-8-7-14-31(32)35-33(37)36(27-17-19-29(20-18-27)41-28-12-3-2-4-13-28)23-9-22-34-42(38,39)30-21-16-25-10-5-6-11-26(25)24-30/h2-8,10-21,24,34H,9,22-23H2,1H3,(H,35,37).

What are the key properties of 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea?

3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea has a molecular weight of 581.69 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea is sourced from PubChem (CID 42707039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).