N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide

C28H39IN4O7SSi — CID 165127905

About N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide

N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide (PubChem CID 165127905) has the molecular formula C28H39IN4O7SSi and a molecular weight of 730.70 g/mol. Its IUPAC name is N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
• PubChem CID: 165127905
• Molecular Formula: C28H39IN4O7SSi
• Molecular Weight: 730.70 g/mol
• Exact Mass: 730.14
• IUPAC Name: N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
• SMILES: CC(C)(C)[Si](C)(C)OCCOCCN(c1ccc2c(c1)c(I)nn2C1CCCCO1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H39IN4O7SSi/c1-28(2,3)42(4,5)40-19-18-38-17-15-31(41(36,37)25-11-7-6-10-24(25)33(34)35)21-13-14-23-22(20-21)27(29)30-32(23)26-12-8-9-16-39-26/h6-7,10-11,13-14,20,26H,8-9,12,15-19H2,1-5H3
• InChIKey: JKRQQDZHAZTSMN-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 126.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.70
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide (CID 165127905) is N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide is CC(C)(C)[Si](C)(C)OCCOCCN(c1ccc2c(c1)c(I)nn2C1CCCCO1)S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?

The InChIKey is JKRQQDZHAZTSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39IN4O7SSi/c1-28(2,3)42(4,5)40-19-18-38-17-15-31(41(36,37)25-11-7-6-10-24(25)33(34)35)21-13-14-23-22(20-21)27(29)30-32(23)26-12-8-9-16-39-26/h6-7,10-11,13-14,20,26H,8-9,12,15-19H2,1-5H3.

What are the key properties of N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?

N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide has a molecular weight of 730.70 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 165127905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).