[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate

C15H19N7O6S — CID 4264128

IUPAC[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate
SMILESCOC1OC(CN=[N+]=[N-])C(OS(C)(=O)=O)C(N=[N+]=[N-])C1NC(=O)c1ccccc1
InChIInChI=1S/C15H19N7O6S/c1-26-15-12(19-14(23)9-6-4-3-5-7-9)11(20-22-17)13(28-29(2,24)25)10(27-15)8-18-21-16/h3-7,10-13,15H,8H2,1-2H3,(H,19,23)
InChIKeyHMEOJLHSNFGTKQ-UHFFFAOYSA-N
MW425.43 g/mol
LogP1.49
Rot. Bonds8

About [4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate

[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate (PubChem CID 4264128) has the molecular formula C15H19N7O6S and a molecular weight of 425.43 g/mol. Its IUPAC name is [4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate
PubChem CID4264128
Molecular FormulaC15H19N7O6S
Molecular Weight425.43 g/mol
Exact Mass425.11
IUPAC Name[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate
SMILESCOC1OC(CN=[N+]=[N-])C(OS(C)(=O)=O)C(N=[N+]=[N-])C1NC(=O)c1ccccc1
InChIInChI=1S/C15H19N7O6S/c1-26-15-12(19-14(23)9-6-4-3-5-7-9)11(20-22-17)13(28-29(2,24)25)10(27-15)8-18-21-16/h3-7,10-13,15H,8H2,1-2H3,(H,19,23)
InChIKeyHMEOJLHSNFGTKQ-UHFFFAOYSA-N
XLogP1.49
TPSA188.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate?
The IUPAC name of [4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate (CID 4264128) is [4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate.
What is the SMILES notation for [4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate?
The canonical SMILES for [4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate is COC1OC(CN=[N+]=[N-])C(OS(C)(=O)=O)C(N=[N+]=[N-])C1NC(=O)c1ccccc1.
What is the InChIKey of [4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate?
The InChIKey is HMEOJLHSNFGTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O6S/c1-26-15-12(19-14(23)9-6-4-3-5-7-9)11(20-22-17)13(28-29(2,24)25)10(27-15)8-18-21-16/h3-7,10-13,15H,8H2,1-2H3,(H,19,23).
What are the key properties of [4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate?
[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate has a molecular weight of 425.43 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate is sourced from PubChem (CID 4264128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).