2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide

C27H31N3O6S — CID 4853933

About 2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide (PubChem CID 4853933) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide
• PubChem CID: 4853933
• Molecular Formula: C27H31N3O6S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.19
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide
• SMILES: COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(OC)c(OC)c3)ccc2N2CCCC2)cc1
• InChI: InChI=1S/C27H31N3O6S/c1-34-22-10-7-20(8-11-22)29-37(32,33)26-18-21(9-12-23(26)30-14-4-5-15-30)28-27(31)17-19-6-13-24(35-2)25(16-19)36-3/h6-13,16,18,29H,4-5,14-15,17H2,1-3H3,(H,28,31)
• InChIKey: YUOQHOJDNFYDAK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide (CID 4853933) is 2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(OC)c(OC)c3)ccc2N2CCCC2)cc1.

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

The InChIKey is YUOQHOJDNFYDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-34-22-10-7-20(8-11-22)29-37(32,33)26-18-21(9-12-23(26)30-14-4-5-15-30)28-27(31)17-19-6-13-24(35-2)25(16-19)36-3/h6-13,16,18,29H,4-5,14-15,17H2,1-3H3,(H,28,31).

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

2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide has a molecular weight of 525.63 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide is sourced from PubChem (CID 4853933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).