[2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid

C30H36BN5O9S — CID 142766414

About [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid

[2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid (PubChem CID 142766414) has the molecular formula C30H36BN5O9S and a molecular weight of 653.52 g/mol. Its IUPAC name is [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid.

Molecular Properties

• Compound Name: [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid
• PubChem CID: 142766414
• Molecular Formula: C30H36BN5O9S
• Molecular Weight: 653.52 g/mol
• Exact Mass: 653.23
• IUPAC Name: [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3OB(O)O)CC2)cc1
• InChI: InChI=1S/C30H36BN5O9S/c37-30(33-46(42,43)26-9-10-27(28(19-26)36(40)41)32-20-22-11-17-44-18-12-22)23-5-7-25(8-6-23)35-15-13-34(14-16-35)21-24-3-1-2-4-29(24)45-31(38)39/h1-10,19,22,32,38-39H,11-18,20-21H2,(H,33,37)
• InChIKey: VSACWLIQKQEHKD-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 183.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.52
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid?

The IUPAC name of [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid (CID 142766414) is [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid.

What is the SMILES notation for [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid?

The canonical SMILES for [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3OB(O)O)CC2)cc1.

What is the InChIKey of [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid?

The InChIKey is VSACWLIQKQEHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BN5O9S/c37-30(33-46(42,43)26-9-10-27(28(19-26)36(40)41)32-20-22-11-17-44-18-12-22)23-5-7-25(8-6-23)35-15-13-34(14-16-35)21-24-3-1-2-4-29(24)45-31(38)39/h1-10,19,22,32,38-39H,11-18,20-21H2,(H,33,37).

What are the key properties of [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid?

[2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid has a molecular weight of 653.52 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid is sourced from PubChem (CID 142766414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).