N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide

C31H38N6O5SSi — CID 123965694

About N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide

N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 123965694) has the molecular formula C31H38N6O5SSi and a molecular weight of 634.84 g/mol. Its IUPAC name is N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide
• PubChem CID: 123965694
• Molecular Formula: C31H38N6O5SSi
• Molecular Weight: 634.84 g/mol
• Exact Mass: 634.24
• IUPAC Name: N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide
• SMILES: CC(C)(C)[Si](C)(C)OCc1cccc(Nc2cc(-c3ccc(NCCNS(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)ccn2)c1
• InChI: InChI=1S/C31H38N6O5SSi/c1-31(2,3)44(4,5)42-22-23-9-8-10-26(19-23)36-30-20-24(15-16-32-30)25-13-14-29(34-21-25)33-17-18-35-43(40,41)28-12-7-6-11-27(28)37(38)39/h6-16,19-21,35H,17-18,22H2,1-5H3,(H,32,36)(H,33,34)
• InChIKey: GWOGRJBGKVSJIV-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.84
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
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': '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-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide (CID 123965694) is N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide is CC(C)(C)[Si](C)(C)OCc1cccc(Nc2cc(-c3ccc(NCCNS(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)ccn2)c1.

What is the InChIKey of N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide?

The InChIKey is GWOGRJBGKVSJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5SSi/c1-31(2,3)44(4,5)42-22-23-9-8-10-26(19-23)36-30-20-24(15-16-32-30)25-13-14-29(34-21-25)33-17-18-35-43(40,41)28-12-7-6-11-27(28)37(38)39/h6-16,19-21,35H,17-18,22H2,1-5H3,(H,32,36)(H,33,34).

What are the key properties of N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide?

N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 634.84 g/mol, XLogP of 6.71, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-4-pyridinyl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 123965694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).