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

C35H50N2O5S — CID 11707093

IUPAC[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate
SMILESCc1cc(C)c(-c2cc(C(=O)O[C@H]3C[C@@H]4CC[C@@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)on2)c(C)c1
InChIInChI=1S/C35H50N2O5S/c1-23-18-24(2)32(25(3)19-23)29-21-30(42-36-29)33(38)41-31-20-26-16-17-35(31,34(26,4)5)22-43(39,40)37(27-12-8-6-9-13-27)28-14-10-7-11-15-28/h18-19,21,26-28,31H,6-17,20,22H2,1-5H3/t26-,31-,35-/m0/s1
InChIKeyGZYZJKXXTKVJGM-HFYPTWNKSA-N
MW610.86 g/mol
LogP7.92
Rot. Bonds8

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

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate (PubChem CID 11707093) has the molecular formula C35H50N2O5S and a molecular weight of 610.86 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 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] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate
PubChem CID11707093
Molecular FormulaC35H50N2O5S
Molecular Weight610.86 g/mol
Exact Mass610.34
IUPAC Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate
SMILESCc1cc(C)c(-c2cc(C(=O)O[C@H]3C[C@@H]4CC[C@@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)on2)c(C)c1
InChIInChI=1S/C35H50N2O5S/c1-23-18-24(2)32(25(3)19-23)29-21-30(42-36-29)33(38)41-31-20-26-16-17-35(31,34(26,4)5)22-43(39,40)37(27-12-8-6-9-13-27)28-14-10-7-11-15-28/h18-19,21,26-28,31H,6-17,20,22H2,1-5H3/t26-,31-,35-/m0/s1
InChIKeyGZYZJKXXTKVJGM-HFYPTWNKSA-N
XLogP7.92
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 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] 4-methyl-3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate
CID 11599815

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 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] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate (CID 11707093) is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 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] 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] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate is Cc1cc(C)c(-c2cc(C(=O)O[C@H]3C[C@@H]4CC[C@@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)on2)c(C)c1.
What is the InChIKey of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate?
The InChIKey is GZYZJKXXTKVJGM-HFYPTWNKSA-N. The full InChI is InChI=1S/C35H50N2O5S/c1-23-18-24(2)32(25(3)19-23)29-21-30(42-36-29)33(38)41-31-20-26-16-17-35(31,34(26,4)5)22-43(39,40)37(27-12-8-6-9-13-27)28-14-10-7-11-15-28/h18-19,21,26-28,31H,6-17,20,22H2,1-5H3/t26-,31-,35-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate?
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate has a molecular weight of 610.86 g/mol, XLogP of 7.92, 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] 3-(2,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 11707093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).