N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine

C31H38N4O3SSi — CID 174049049

IUPACN-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine
SMILES[H]N=S(=O)(NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OC[C@@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C31H38N4O3SSi/c1-30(2,3)40(4,5)38-27-22-35-29(37-23-27)28(21-33-35)39(32,36)34-31(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-21,27H,22-23H2,1-5H3,(H2,32,34,36)/t27-,39?/m0/s1
InChIKeyAGYDMJSVMXSTRT-AMMNVMIRSA-N
MW574.82 g/mol
LogP6.57
Rot. Bonds8

About N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine

N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine (PubChem CID 174049049) has the molecular formula C31H38N4O3SSi and a molecular weight of 574.82 g/mol. Its IUPAC name is N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine.

Molecular Properties

Compound NameN-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine
PubChem CID174049049
Molecular FormulaC31H38N4O3SSi
Molecular Weight574.82 g/mol
Exact Mass574.24
IUPAC NameN-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine
SMILES[H]N=S(=O)(NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OC[C@@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C31H38N4O3SSi/c1-30(2,3)40(4,5)38-27-22-35-29(37-23-27)28(21-33-35)39(32,36)34-31(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-21,27H,22-23H2,1-5H3,(H2,32,34,36)/t27-,39?/m0/s1
InChIKeyAGYDMJSVMXSTRT-AMMNVMIRSA-N
XLogP6.57
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.82
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine?
The IUPAC name of N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine (CID 174049049) is N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine.
What is the SMILES notation for N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine?
The canonical SMILES for N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine is [H]N=S(=O)(NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OC[C@@H](O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine?
The InChIKey is AGYDMJSVMXSTRT-AMMNVMIRSA-N. The full InChI is InChI=1S/C31H38N4O3SSi/c1-30(2,3)40(4,5)38-27-22-35-29(37-23-27)28(21-33-35)39(32,36)34-31(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-21,27H,22-23H2,1-5H3,(H2,32,34,36)/t27-,39?/m0/s1.
What are the key properties of N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine?
N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine has a molecular weight of 574.82 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-1,1,1-triphenylmethanamine is sourced from PubChem (CID 174049049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).