2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide

C27H31N3O7S — CID 3359599

About 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide

2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide (PubChem CID 3359599) has the molecular formula C27H31N3O7S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide.

Molecular Properties

• Compound Name: 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide
• PubChem CID: 3359599
• Molecular Formula: C27H31N3O7S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide
• SMILES: COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(OC)c(OC)cc2OC)ccc1N1CCCC1
• InChI: InChI=1S/C27H31N3O7S/c1-34-22-10-6-5-9-20(22)29-38(32,33)26-15-18(11-12-21(26)30-13-7-8-14-30)28-27(31)19-16-24(36-3)25(37-4)17-23(19)35-2/h5-6,9-12,15-17,29H,7-8,13-14H2,1-4H3,(H,28,31)
• InChIKey: KEQOVAFKLFZJKF-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide?

The IUPAC name of 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide (CID 3359599) is 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide.

What is the SMILES notation for 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide?

The canonical SMILES for 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide is COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(OC)c(OC)cc2OC)ccc1N1CCCC1.

What is the InChIKey of 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide?

The InChIKey is KEQOVAFKLFZJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7S/c1-34-22-10-6-5-9-20(22)29-38(32,33)26-15-18(11-12-21(26)30-13-7-8-14-30)28-27(31)19-16-24(36-3)25(37-4)17-23(19)35-2/h5-6,9-12,15-17,29H,7-8,13-14H2,1-4H3,(H,28,31).

What are the key properties of 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide?

2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide has a molecular weight of 541.63 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide is sourced from PubChem (CID 3359599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).