[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate

C36H52N2O5S — CID 11599815

IUPAC[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate
SMILESCc1cc(C)c(-c2noc(C(=O)O[C@H]3C[C@@H]4CC[C@@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)c2C)c(C)c1
InChIInChI=1S/C36H52N2O5S/c1-23-19-24(2)31(25(3)20-23)32-26(4)33(43-37-32)34(39)42-30-21-27-17-18-36(30,35(27,5)6)22-44(40,41)38(28-13-9-7-10-14-28)29-15-11-8-12-16-29/h19-20,27-30H,7-18,21-22H2,1-6H3/t27-,30-,36-/m0/s1
InChIKeyCQQFXKHPJAMQFJ-XEUOYXRDSA-N
MW624.89 g/mol
LogP8.22
Rot. Bonds8

About [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate (PubChem CID 11599815) has the molecular formula C36H52N2O5S and a molecular weight of 624.89 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate
PubChem CID11599815
Molecular FormulaC36H52N2O5S
Molecular Weight624.89 g/mol
Exact Mass624.36
IUPAC Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate
SMILESCc1cc(C)c(-c2noc(C(=O)O[C@H]3C[C@@H]4CC[C@@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)c2C)c(C)c1
InChIInChI=1S/C36H52N2O5S/c1-23-19-24(2)31(25(3)20-23)32-26(4)33(43-37-32)34(39)42-30-21-27-17-18-36(30,35(27,5)6)22-44(40,41)38(28-13-9-7-10-14-28)29-15-11-8-12-16-29/h19-20,27-30H,7-18,21-22H2,1-6H3/t27-,30-,36-/m0/s1
InChIKeyCQQFXKHPJAMQFJ-XEUOYXRDSA-N
XLogP8.22
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.89
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylate
CID 11520058
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylate
CID 11520132
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate
CID 11707093

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate (CID 11599815) is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate is Cc1cc(C)c(-c2noc(C(=O)O[C@H]3C[C@@H]4CC[C@@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)c2C)c(C)c1.
What is the InChIKey of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate?
The InChIKey is CQQFXKHPJAMQFJ-XEUOYXRDSA-N. The full InChI is InChI=1S/C36H52N2O5S/c1-23-19-24(2)31(25(3)20-23)32-26(4)33(43-37-32)34(39)42-30-21-27-17-18-36(30,35(27,5)6)22-44(40,41)38(28-13-9-7-10-14-28)29-15-11-8-12-16-29/h19-20,27-30H,7-18,21-22H2,1-6H3/t27-,30-,36-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate?
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate has a molecular weight of 624.89 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 11599815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).