(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide

C28H29N3O6S — CID 98396669

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide (PubChem CID 98396669) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide
• PubChem CID: 98396669
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)[C@H](CC(C)C)N3C(=O)c4ccccc4C3=O)c2)cc1
• InChI: InChI=1S/C28H29N3O6S/c1-17(2)15-25(31-27(33)22-7-5-6-8-23(22)28(31)34)26(32)29-24-16-21(14-9-18(24)3)38(35,36)30-19-10-12-20(37-4)13-11-19/h5-14,16-17,25,30H,15H2,1-4H3,(H,29,32)/t25-/m0/s1
• InChIKey: HLKFUNXKXCWHID-VWLOTQADSA-N
• XLogP: 4.45
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide?

The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide (CID 98396669) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide is COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)[C@H](CC(C)C)N3C(=O)c4ccccc4C3=O)c2)cc1.

What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide?

The InChIKey is HLKFUNXKXCWHID-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-17(2)15-25(31-27(33)22-7-5-6-8-23(22)28(31)34)26(32)29-24-16-21(14-9-18(24)3)38(35,36)30-19-10-12-20(37-4)13-11-19/h5-14,16-17,25,30H,15H2,1-4H3,(H,29,32)/t25-/m0/s1.

What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide?

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide has a molecular weight of 535.62 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]-4-methylpentanamide is sourced from PubChem (CID 98396669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).