N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

C16H13Cl2N7O4S2 — CID 58656103

About N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (PubChem CID 58656103) has the molecular formula C16H13Cl2N7O4S2 and a molecular weight of 502.37 g/mol. Its IUPAC name is N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
• PubChem CID: 58656103
• Molecular Formula: C16H13Cl2N7O4S2
• Molecular Weight: 502.37 g/mol
• Exact Mass: 500.98
• IUPAC Name: N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
• SMILES: COc1nc(SCC(N=[N+]=[N-])c2ncco2)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C16H13Cl2N7O4S2/c1-28-16-14(24-31(26,27)11-4-2-3-9(17)13(11)18)21-7-12(22-16)30-8-10(23-25-19)15-20-5-6-29-15/h2-7,10H,8H2,1H3,(H,21,24)
• InChIKey: ZSPPMNIWMUDVIV-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 155.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?

The IUPAC name of N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (CID 58656103) is N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is COc1nc(SCC(N=[N+]=[N-])c2ncco2)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl.

What is the InChIKey of N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?

The InChIKey is ZSPPMNIWMUDVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N7O4S2/c1-28-16-14(24-31(26,27)11-4-2-3-9(17)13(11)18)21-7-12(22-16)30-8-10(23-25-19)15-20-5-6-29-15/h2-7,10H,8H2,1H3,(H,21,24).

What are the key properties of N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?

N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 502.37 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-azido-2-(1,3-oxazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 58656103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).