2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide

C27H27N5O6S — CID 3948396

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide (PubChem CID 3948396) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide
• PubChem CID: 3948396
• Molecular Formula: C27H27N5O6S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide
• SMILES: COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)ccc2N2CCCC2)cc1
• InChI: InChI=1S/C27H27N5O6S/c1-38-20-11-8-18(9-12-20)30-39(36,37)24-16-19(10-13-23(24)31-14-4-5-15-31)28-25(33)17-32-27(35)22-7-3-2-6-21(22)26(34)29-32/h2-3,6-13,16,30H,4-5,14-15,17H2,1H3,(H,28,33)(H,29,34)
• InChIKey: IDJNRASHCJYNSV-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 142.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
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-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide?

The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide (CID 3948396) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide.

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

The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)ccc2N2CCCC2)cc1.

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

The InChIKey is IDJNRASHCJYNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-38-20-11-8-18(9-12-20)30-39(36,37)24-16-19(10-13-23(24)31-14-4-5-15-31)28-25(33)17-32-27(35)22-7-3-2-6-21(22)26(34)29-32/h2-3,6-13,16,30H,4-5,14-15,17H2,1H3,(H,28,33)(H,29,34).

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

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide has a molecular weight of 549.61 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide is sourced from PubChem (CID 3948396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).