(2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid

C24H25N7O7S — CID 70154335

About (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid (PubChem CID 70154335) has the molecular formula C24H25N7O7S and a molecular weight of 555.57 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
• PubChem CID: 70154335
• Molecular Formula: C24H25N7O7S
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.15
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
• SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H25N7O7S/c32-22(27-16-20(23(33)34)28-39(37,38)18-5-2-1-3-6-18)19-8-7-17(15-21(19)31(35)36)29-11-13-30(14-12-29)24-25-9-4-10-26-24/h1-10,15,20,28H,11-14,16H2,(H,27,32)(H,33,34)/t20-/m0/s1
• InChIKey: JEOBGLUAIPOCBX-FQEVSTJZSA-N
• XLogP: 0.87
• TPSA: 187.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid (CID 70154335) is (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-].

What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?

The InChIKey is JEOBGLUAIPOCBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N7O7S/c32-22(27-16-20(23(33)34)28-39(37,38)18-5-2-1-3-6-18)19-8-7-17(15-21(19)31(35)36)29-11-13-30(14-12-29)24-25-9-4-10-26-24/h1-10,15,20,28H,11-14,16H2,(H,27,32)(H,33,34)/t20-/m0/s1.

What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?

(2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 555.57 g/mol, XLogP of 0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[[2-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 70154335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).