[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate

C16H22N4O7S — CID 45050103

IUPAC[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
SMILESCOC1OC(CN=[N+]=[N-])[C@H](OS(C)(=O)=O)C(OC)C1NC(=O)c1ccccc1
InChIInChI=1S/C16H22N4O7S/c1-24-14-12(19-15(21)10-7-5-4-6-8-10)16(25-2)26-11(9-18-20-17)13(14)27-28(3,22)23/h4-8,11-14,16H,9H2,1-3H3,(H,19,21)/t11?,12?,13-,14?,16?/m0/s1
InChIKeyGSSSZKORNYDCCM-JMGALGLOSA-N
MW414.44 g/mol
LogP0.83
Rot. Bonds8

About [(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate

[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate (PubChem CID 45050103) has the molecular formula C16H22N4O7S and a molecular weight of 414.44 g/mol. Its IUPAC name is [(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
PubChem CID45050103
Molecular FormulaC16H22N4O7S
Molecular Weight414.44 g/mol
Exact Mass414.12
IUPAC Name[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
SMILESCOC1OC(CN=[N+]=[N-])[C@H](OS(C)(=O)=O)C(OC)C1NC(=O)c1ccccc1
InChIInChI=1S/C16H22N4O7S/c1-24-14-12(19-15(21)10-7-5-4-6-8-10)16(25-2)26-11(9-18-20-17)13(14)27-28(3,22)23/h4-8,11-14,16H,9H2,1-3H3,(H,19,21)/t11?,12?,13-,14?,16?/m0/s1
InChIKeyGSSSZKORNYDCCM-JMGALGLOSA-N
XLogP0.83
TPSA148.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 50.83
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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Related Compounds

[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
CID 92840871
[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate
CID 4264128
[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 3455692
[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
CID 51055912
[(1S)-2-benzamido-1-(4-benzamido-3,5-dimethoxyoxolan-2-yl)ethyl] methanesulfonate
CID 45050158
[2-benzamido-1-[(2S,3R,4R,5R)-4-benzamido-3,5-dimethoxyoxolan-2-yl]ethyl] methanesulfonate
CID 44725237
N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] methanesulfonate
CID 39355205
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
N-[(2R,3R,4R,5R)-5-(1,2-dihydroxyethyl)-2,4-dimethoxyoxolan-3-yl]benzamide
CID 51055941
N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide
CID 92842695
[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate
CID 98535617

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate?
The IUPAC name of [(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate (CID 45050103) is [(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate.
What is the SMILES notation for [(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate?
The canonical SMILES for [(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate is COC1OC(CN=[N+]=[N-])[C@H](OS(C)(=O)=O)C(OC)C1NC(=O)c1ccccc1.
What is the InChIKey of [(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate?
The InChIKey is GSSSZKORNYDCCM-JMGALGLOSA-N. The full InChI is InChI=1S/C16H22N4O7S/c1-24-14-12(19-15(21)10-7-5-4-6-8-10)16(25-2)26-11(9-18-20-17)13(14)27-28(3,22)23/h4-8,11-14,16H,9H2,1-3H3,(H,19,21)/t11?,12?,13-,14?,16?/m0/s1.
What are the key properties of [(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate?
[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate has a molecular weight of 414.44 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate is sourced from PubChem (CID 45050103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).