[(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate

C21H26N4O3S — CID 175902456

IUPAC[(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@@H](N=[N+]=[N-])CCC[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N4O3S/c1-29(26,27)28-21-19(23-24-22)13-8-14-20(21)25(15-17-9-4-2-5-10-17)16-18-11-6-3-7-12-18/h2-7,9-12,19-21H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
InChIKeyIWLNCEFITWJNPH-HBMCJLEFSA-N
MW414.53 g/mol
LogP4.26
Rot. Bonds8

About [(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate

[(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate (PubChem CID 175902456) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is [(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate
PubChem CID175902456
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name[(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@@H](N=[N+]=[N-])CCC[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N4O3S/c1-29(26,27)28-21-19(23-24-22)13-8-14-20(21)25(15-17-9-4-2-5-10-17)16-18-11-6-3-7-12-18/h2-7,9-12,19-21H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
InChIKeyIWLNCEFITWJNPH-HBMCJLEFSA-N
XLogP4.26
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate (CID 175902456) is [(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate is CS(=O)(=O)O[C@H]1[C@@H](N=[N+]=[N-])CCC[C@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate?
The InChIKey is IWLNCEFITWJNPH-HBMCJLEFSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-29(26,27)28-21-19(23-24-22)13-8-14-20(21)25(15-17-9-4-2-5-10-17)16-18-11-6-3-7-12-18/h2-7,9-12,19-21H,8,13-16H2,1H3/t19-,20+,21-/m0/s1.
What are the key properties of [(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate?
[(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate has a molecular weight of 414.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-2-azido-6-(dibenzylamino)cyclohexyl] methanesulfonate is sourced from PubChem (CID 175902456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).