tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane

C21H28N2O6SSi — CID 23120103

IUPACtert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane
SMILESCC(C)(C)[Si](C)(C)OC1COc2ccccc2N(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H28N2O6SSi/c1-21(2,3)31(4,5)29-17-14-22(19-11-6-7-12-20(19)28-15-17)30(26,27)18-10-8-9-16(13-18)23(24)25/h6-13,17H,14-15H2,1-5H3
InChIKeySPKXZEZOCZDYOQ-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane

tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane (PubChem CID 23120103) has the molecular formula C21H28N2O6SSi and a molecular weight of 464.62 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane
PubChem CID23120103
Molecular FormulaC21H28N2O6SSi
Molecular Weight464.62 g/mol
Exact Mass464.14
IUPAC Nametert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane
SMILESCC(C)(C)[Si](C)(C)OC1COc2ccccc2N(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H28N2O6SSi/c1-21(2,3)31(4,5)29-17-14-22(19-11-6-7-12-20(19)28-15-17)30(26,27)18-10-8-9-16(13-18)23(24)25/h6-13,17H,14-15H2,1-5H3
InChIKeySPKXZEZOCZDYOQ-UHFFFAOYSA-N
XLogP4.57
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane (CID 23120103) is tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane is CC(C)(C)[Si](C)(C)OC1COc2ccccc2N(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane?
The InChIKey is SPKXZEZOCZDYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6SSi/c1-21(2,3)31(4,5)29-17-14-22(19-11-6-7-12-20(19)28-15-17)30(26,27)18-10-8-9-16(13-18)23(24)25/h6-13,17H,14-15H2,1-5H3.
What are the key properties of tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane?
tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane has a molecular weight of 464.62 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane is sourced from PubChem (CID 23120103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).