4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide

C20H34N8O6S — CID 67227861

About 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide

4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide (PubChem CID 67227861) has the molecular formula C20H34N8O6S and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide
• PubChem CID: 67227861
• Molecular Formula: C20H34N8O6S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.23
• IUPAC Name: 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide
• SMILES: NCCCN1CCNC(=O)C1.NS(=O)(=O)c1ccc(NCCCN2CCNC(=O)C2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C13H19N5O5S.C7H15N3O/c14-24(22,23)10-2-3-11(12(8-10)18(20)21)15-4-1-6-17-7-5-16-13(19)9-17;8-2-1-4-10-5-3-9-7(11)6-10/h2-3,8,15H,1,4-7,9H2,(H,16,19)(H2,14,22,23);1-6,8H2,(H,9,11)
• InChIKey: UDYIRGISBXQDRQ-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 206.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide?

The IUPAC name of 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide (CID 67227861) is 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide.

What is the SMILES notation for 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide?

The canonical SMILES for 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide is NCCCN1CCNC(=O)C1.NS(=O)(=O)c1ccc(NCCCN2CCNC(=O)C2)c([N+](=O)[O-])c1.

What is the InChIKey of 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide?

The InChIKey is UDYIRGISBXQDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O5S.C7H15N3O/c14-24(22,23)10-2-3-11(12(8-10)18(20)21)15-4-1-6-17-7-5-16-13(19)9-17;8-2-1-4-10-5-3-9-7(11)6-10/h2-3,8,15H,1,4-7,9H2,(H,16,19)(H2,14,22,23);1-6,8H2,(H,9,11).

What are the key properties of 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide?

4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide has a molecular weight of 514.61 g/mol, XLogP of -1.76, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide is sourced from PubChem (CID 67227861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).