2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid

C23H27N7O5S — CID 22006490

About 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid (PubChem CID 22006490) has the molecular formula C23H27N7O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid
• PubChem CID: 22006490
• Molecular Formula: C23H27N7O5S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid
• SMILES: O=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)O)c1cccc2c(CCCNC3=NCCN3)[nH]nc12
• InChI: InChI=1S/C23H27N7O5S/c31-21(27-14-19(22(32)33)30-36(34,35)15-6-2-1-3-7-15)17-9-4-8-16-18(28-29-20(16)17)10-5-11-24-23-25-12-13-26-23/h1-4,6-9,19,30H,5,10-14H2,(H,27,31)(H,28,29)(H,32,33)(H2,24,25,26)
• InChIKey: RFGBWBUUPNYICQ-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 177.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid?

The IUPAC name of 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid (CID 22006490) is 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid is O=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)O)c1cccc2c(CCCNC3=NCCN3)[nH]nc12.

What is the InChIKey of 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid?

The InChIKey is RFGBWBUUPNYICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5S/c31-21(27-14-19(22(32)33)30-36(34,35)15-6-2-1-3-7-15)17-9-4-8-16-18(28-29-20(16)17)10-5-11-24-23-25-12-13-26-23/h1-4,6-9,19,30H,5,10-14H2,(H,27,31)(H,28,29)(H,32,33)(H2,24,25,26).

What are the key properties of 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid?

2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid has a molecular weight of 513.58 g/mol, XLogP of 0.21, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22006490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).