[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate

C37H51N3O6S2 — CID 10259150

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)N/N=C(/C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)c2ccccc2)cc1
InChIInChI=1S/C37H51N3O6S2/c1-27-19-21-32(22-20-27)48(44,45)39-38-34(28-13-7-4-8-14-28)35(41)46-33-25-29-23-24-37(33,36(29,2)3)26-47(42,43)40(30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4,7-8,13-14,19-22,29-31,33,39H,5-6,9-12,15-18,23-26H2,1-3H3/b38-34+/t29-,33-,37-/m1/s1
InChIKeyUXDJPZIUZPLCJG-AAFAHNQESA-N
MW697.96 g/mol
LogP6.71
Rot. Bonds11

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate (PubChem CID 10259150) has the molecular formula C37H51N3O6S2 and a molecular weight of 697.96 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate
PubChem CID10259150
Molecular FormulaC37H51N3O6S2
Molecular Weight697.96 g/mol
Exact Mass697.32
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)N/N=C(/C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)c2ccccc2)cc1
InChIInChI=1S/C37H51N3O6S2/c1-27-19-21-32(22-20-27)48(44,45)39-38-34(28-13-7-4-8-14-28)35(41)46-33-25-29-23-24-37(33,36(29,2)3)26-47(42,43)40(30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4,7-8,13-14,19-22,29-31,33,39H,5-6,9-12,15-18,23-26H2,1-3H3/b38-34+/t29-,33-,37-/m1/s1
InChIKeyUXDJPZIUZPLCJG-AAFAHNQESA-N
XLogP6.71
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.96
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate with MolForge

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 12061191
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4R,5R)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 101456620
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2,3-diphenylpropanoate
CID 10371837
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-benzyl-5-phenylpentanoate
CID 10919488
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 12061192
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 12061199
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate
CID 12061200
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 101456623
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2,2-diphenylacetate
CID 101666528
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-diazo-2-phenylacetate
CID 101927737

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate (CID 10259150) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate is Cc1ccc(S(=O)(=O)N/N=C(/C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)c2ccccc2)cc1.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate?
The InChIKey is UXDJPZIUZPLCJG-AAFAHNQESA-N. The full InChI is InChI=1S/C37H51N3O6S2/c1-27-19-21-32(22-20-27)48(44,45)39-38-34(28-13-7-4-8-14-28)35(41)46-33-25-29-23-24-37(33,36(29,2)3)26-47(42,43)40(30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4,7-8,13-14,19-22,29-31,33,39H,5-6,9-12,15-18,23-26H2,1-3H3/b38-34+/t29-,33-,37-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate has a molecular weight of 697.96 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate is sourced from PubChem (CID 10259150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).