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

C24H36BrN3O3SSi — CID 45102383

IUPACN-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc([C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C)nc2Br)cc1
InChIInChI=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
InChIKeyXATODOKDGAHECD-AUEUWSLNSA-N
MW554.63 g/mol
LogP6.57
Rot. Bonds7

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 NameN-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID45102383
Molecular FormulaC24H36BrN3O3SSi
Molecular Weight554.63 g/mol
Exact Mass553.14
IUPAC NameN-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc([C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C)nc2Br)cc1
InChIInChI=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
InChIKeyXATODOKDGAHECD-AUEUWSLNSA-N
XLogP6.57
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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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).