N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide

C24H36BrN3O3SSi — CID 45102383

About N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 45102383) has the molecular formula C24H36BrN3O3SSi and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
• PubChem CID: 45102383
• Molecular Formula: C24H36BrN3O3SSi
• Molecular Weight: 554.63 g/mol
• Exact Mass: 553.14
• IUPAC Name: N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N/N=C/c2ccc([C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C)nc2Br)cc1
• InChI: InChI=1S/C24H36BrN3O3SSi/c1-17-10-13-19(14-11-17)32(29,30)28-26-16-18-12-15-20(27-22(18)25)21(23(2,3)4)31-33(8,9)24(5,6)7/h10-16,21,28H,1-9H3/b26-16+/t21-/m0/s1
• InChIKey: XATODOKDGAHECD-AUEUWSLNSA-N
• XLogP: 6.57
• TPSA: 80.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide (CID 45102383) is N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2ccc([C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C)nc2Br)cc1.

What is the InChIKey of N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide?

The InChIKey is XATODOKDGAHECD-AUEUWSLNSA-N. The full InChI is InChI=1S/C24H36BrN3O3SSi/c1-17-10-13-19(14-11-17)32(29,30)28-26-16-18-12-15-20(27-22(18)25)21(23(2,3)4)31-33(8,9)24(5,6)7/h10-16,21,28H,1-9H3/b26-16+/t21-/m0/s1.

What are the key properties of N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide?

N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 554.63 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 45102383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).