2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid

C30H35N3O10S2 — CID 87227391

About 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid

2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid (PubChem CID 87227391) has the molecular formula C30H35N3O10S2 and a molecular weight of 661.76 g/mol. Its IUPAC name is 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid
• PubChem CID: 87227391
• Molecular Formula: C30H35N3O10S2
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.18
• IUPAC Name: 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid
• SMILES: CS(=O)(=O)OCCN1CCN(CCOc2ccc(OS(C)(=O)=O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1
• InChI: InChI=1S/C30H35N3O10S2/c1-44(37,38)42-19-17-33-14-12-32(13-15-33)16-18-41-24-9-11-28(43-45(2,39)40)26(21-24)29(34)31-27-20-23(8-10-25(27)30(35)36)22-6-4-3-5-7-22/h3-11,20-21H,12-19H2,1-2H3,(H,31,34)(H,35,36)
• InChIKey: HAKLKOBWISDKNR-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 168.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid?

The IUPAC name of 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid (CID 87227391) is 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid.

What is the SMILES notation for 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid?

The canonical SMILES for 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid is CS(=O)(=O)OCCN1CCN(CCOc2ccc(OS(C)(=O)=O)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1.

What is the InChIKey of 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid?

The InChIKey is HAKLKOBWISDKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O10S2/c1-44(37,38)42-19-17-33-14-12-32(13-15-33)16-18-41-24-9-11-28(43-45(2,39)40)26(21-24)29(34)31-27-20-23(8-10-25(27)30(35)36)22-6-4-3-5-7-22/h3-11,20-21H,12-19H2,1-2H3,(H,31,34)(H,35,36).

What are the key properties of 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid?

2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid has a molecular weight of 661.76 g/mol, XLogP of 2.62, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid is sourced from PubChem (CID 87227391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).