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

C31H46N2O6S2 — CID 12061200

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate
SMILESCc1ccc(S(=O)(=O)/N=C/C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
InChIInChI=1S/C31H46N2O6S2/c1-23-14-16-27(17-15-23)41(37,38)32-21-29(34)39-28-20-24-18-19-31(28,30(24,2)3)22-40(35,36)33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h14-17,21,24-26,28H,4-13,18-20,22H2,1-3H3/b32-21+/t24-,28-,31-/m1/s1
InChIKeyMKCMPZJBCGZRTJ-JBIAEEHPSA-N
MW606.85 g/mol
LogP5.79
Rot. Bonds9

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate (PubChem CID 12061200) has the molecular formula C31H46N2O6S2 and a molecular weight of 606.85 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate
PubChem CID12061200
Molecular FormulaC31H46N2O6S2
Molecular Weight606.85 g/mol
Exact Mass606.28
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate
SMILESCc1ccc(S(=O)(=O)/N=C/C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
InChIInChI=1S/C31H46N2O6S2/c1-23-14-16-27(17-15-23)41(37,38)32-21-29(34)39-28-20-24-18-19-31(28,30(24,2)3)22-40(35,36)33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h14-17,21,24-26,28H,4-13,18-20,22H2,1-3H3/b32-21+/t24-,28-,31-/m1/s1
InChIKeyMKCMPZJBCGZRTJ-JBIAEEHPSA-N
XLogP5.79
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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] (2S)-2-[(4-methylphenyl)sulfonylamino]-2-propan-2-yloxyacetate
CID 12149821
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
CID 134870537
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate
CID 10256368
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-2-cyano-3-methylbutanoate
CID 9985969
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylacetate
CID 10259150
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate
CID 10371049
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate
CID 10940652
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-cyano-2-methyl-3-phenylpropanoate
CID 10973822
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate
CID 11114476
[(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

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)sulfonyliminoacetate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate (CID 12061200) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate is Cc1ccc(S(=O)(=O)/N=C/C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate?
The InChIKey is MKCMPZJBCGZRTJ-JBIAEEHPSA-N. The full InChI is InChI=1S/C31H46N2O6S2/c1-23-14-16-27(17-15-23)41(37,38)32-21-29(34)39-28-20-24-18-19-31(28,30(24,2)3)22-40(35,36)33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h14-17,21,24-26,28H,4-13,18-20,22H2,1-3H3/b32-21+/t24-,28-,31-/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)sulfonyliminoacetate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2E)-2-(4-methylphenyl)sulfonyliminoacetate has a molecular weight of 606.85 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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)sulfonyliminoacetate is sourced from PubChem (CID 12061200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).