1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate

C26H26Cl2N6O5S — CID 67661903

About 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate

1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate (PubChem CID 67661903) has the molecular formula C26H26Cl2N6O5S and a molecular weight of 605.50 g/mol. Its IUPAC name is 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate.

Molecular Properties

• Compound Name: 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate
• PubChem CID: 67661903
• Molecular Formula: C26H26Cl2N6O5S
• Molecular Weight: 605.50 g/mol
• Exact Mass: 604.11
• IUPAC Name: 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate
• SMILES: CCCC(Nc1ccccn1)OC(=O)C(CNC(=O)c1ccc2cn[nH]c2c1)NS(=O)(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H26Cl2N6O5S/c1-2-6-23(32-22-9-3-4-12-29-22)39-26(36)21(34-40(37,38)24-18(27)7-5-8-19(24)28)15-30-25(35)16-10-11-17-14-31-33-20(17)13-16/h3-5,7-14,21,23,34H,2,6,15H2,1H3,(H,29,32)(H,30,35)(H,31,33)
• InChIKey: NQUPDMCYQOXNQJ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.50
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate?

The IUPAC name of 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate (CID 67661903) is 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate.

What is the SMILES notation for 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate?

The canonical SMILES for 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate is CCCC(Nc1ccccn1)OC(=O)C(CNC(=O)c1ccc2cn[nH]c2c1)NS(=O)(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate?

The InChIKey is NQUPDMCYQOXNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O5S/c1-2-6-23(32-22-9-3-4-12-29-22)39-26(36)21(34-40(37,38)24-18(27)7-5-8-19(24)28)15-30-25(35)16-10-11-17-14-31-33-20(17)13-16/h3-5,7-14,21,23,34H,2,6,15H2,1H3,(H,29,32)(H,30,35)(H,31,33).

What are the key properties of 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate?

1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate has a molecular weight of 605.50 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(pyridin-2-ylamino)butyl 2-[(2,6-dichlorophenyl)sulfonylamino]-3-(1H-indazole-6-carbonylamino)propanoate is sourced from PubChem (CID 67661903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).