N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide

C27H37N3O6SSi — CID 22573185

About N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide

N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 22573185) has the molecular formula C27H37N3O6SSi and a molecular weight of 559.76 g/mol. Its IUPAC name is N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide
• PubChem CID: 22573185
• Molecular Formula: C27H37N3O6SSi
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.22
• IUPAC Name: N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide
• SMILES: C=CCN(C(C(=O)N1CCC(O[Si](C)(C)C(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H37N3O6SSi/c1-7-18-29(37(34,35)24-16-12-11-15-23(24)30(32)33)25(21-13-9-8-10-14-21)26(31)28-19-17-22(20-28)36-38(5,6)27(2,3)4/h7-16,22,25H,1,17-20H2,2-6H3
• InChIKey: CBIABZHXDGOJQV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 110.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide?

The IUPAC name of N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide (CID 22573185) is N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide.

What is the SMILES notation for N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide?

The canonical SMILES for N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C(=O)N1CCC(O[Si](C)(C)C(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide?

The InChIKey is CBIABZHXDGOJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6SSi/c1-7-18-29(37(34,35)24-16-12-11-15-23(24)30(32)33)25(21-13-9-8-10-14-21)26(31)28-19-17-22(20-28)36-38(5,6)27(2,3)4/h7-16,22,25H,1,17-20H2,2-6H3.

What are the key properties of N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide?

N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 559.76 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 22573185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).