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

C31H46N2O4S — CID 101211219

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)/C=N/Cc1ccccc1)C2
InChIInChI=1S/C31H46N2O4S/c1-30(2)25-18-19-31(30,28(20-25)37-29(34)22-32-21-24-12-6-3-7-13-24)23-38(35,36)33(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3,6-7,12-13,22,25-28H,4-5,8-11,14-21,23H2,1-2H3/b32-22+/t25-,28-,31-/m1/s1
InChIKeyFPDLWNMPKPRFKX-JNAZMAHLSA-N
MW542.79 g/mol
LogP6.29
Rot. Bonds9

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate (PubChem CID 101211219) has the molecular formula C31H46N2O4S and a molecular weight of 542.79 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate
PubChem CID101211219
Molecular FormulaC31H46N2O4S
Molecular Weight542.79 g/mol
Exact Mass542.32
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)/C=N/Cc1ccccc1)C2
InChIInChI=1S/C31H46N2O4S/c1-30(2)25-18-19-31(30,28(20-25)37-29(34)22-32-21-24-12-6-3-7-13-24)23-38(35,36)33(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3,6-7,12-13,22,25-28H,4-5,8-11,14-21,23H2,1-2H3/b32-22+/t25-,28-,31-/m1/s1
InChIKeyFPDLWNMPKPRFKX-JNAZMAHLSA-N
XLogP6.29
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.79
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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] 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] (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
(E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium
CID 10075996
[(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
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416162
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-methyl-3-phenylpropanoate
CID 10483178

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate (CID 101211219) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)/C=N/Cc1ccccc1)C2.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate?
The InChIKey is FPDLWNMPKPRFKX-JNAZMAHLSA-N. The full InChI is InChI=1S/C31H46N2O4S/c1-30(2)25-18-19-31(30,28(20-25)37-29(34)22-32-21-24-12-6-3-7-13-24)23-38(35,36)33(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3,6-7,12-13,22,25-28H,4-5,8-11,14-21,23H2,1-2H3/b32-22+/t25-,28-,31-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate has a molecular weight of 542.79 g/mol, XLogP of 6.29, 9 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] 2-benzyliminoacetate is sourced from PubChem (CID 101211219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).