[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate

C32H44N2O4S — CID 14803994

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)/C(C#N)=C/c1ccccc1)C2
InChIInChI=1S/C32H44N2O4S/c1-31(2)26-18-19-32(31,29(21-26)38-30(35)25(22-33)20-24-12-6-3-7-13-24)23-39(36,37)34(27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3,6-7,12-13,20,26-29H,4-5,8-11,14-19,21,23H2,1-2H3/b25-20+/t26-,29-,32-/m1/s1
InChIKeyMQPLCLGRUNSLAY-ZIIKAXMZSA-N
MW552.78 g/mol
LogP6.63
Rot. Bonds8

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate (PubChem CID 14803994) has the molecular formula C32H44N2O4S and a molecular weight of 552.78 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate
PubChem CID14803994
Molecular FormulaC32H44N2O4S
Molecular Weight552.78 g/mol
Exact Mass552.30
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)/C(C#N)=C/c1ccccc1)C2
InChIInChI=1S/C32H44N2O4S/c1-31(2)26-18-19-32(31,29(21-26)38-30(35)25(22-33)20-24-12-6-3-7-13-24)23-39(36,37)34(27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3,6-7,12-13,20,26-29H,4-5,8-11,14-19,21,23H2,1-2H3/b25-20+/t26-,29-,32-/m1/s1
InChIKeyMQPLCLGRUNSLAY-ZIIKAXMZSA-N
XLogP6.63
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.78
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
CID 134870537
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate
CID 134884507
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-[dimethyl(phenyl)silyl]prop-2-enoate
CID 10077041
[(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] (3R)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416161
[(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-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enoate
CID 10005442
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-phenylacetate
CID 10053030
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
CID 10073955
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-phenylpentanoate
CID 10257689
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-benzylbutanoate
CID 10348341
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate
CID 10371049

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate (CID 14803994) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)/C(C#N)=C/c1ccccc1)C2.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is MQPLCLGRUNSLAY-ZIIKAXMZSA-N. The full InChI is InChI=1S/C32H44N2O4S/c1-31(2)26-18-19-32(31,29(21-26)38-30(35)25(22-33)20-24-12-6-3-7-13-24)23-39(36,37)34(27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3,6-7,12-13,20,26-29H,4-5,8-11,14-19,21,23H2,1-2H3/b25-20+/t26-,29-,32-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 552.78 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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] (E)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 14803994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).