[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate

C31H47NO4S — CID 134870537

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)CCc1ccccc1)C2
InChIInChI=1S/C31H47NO4S/c1-30(2)25-20-21-31(30,28(22-25)36-29(33)19-18-24-12-6-3-7-13-24)23-37(34,35)32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3,6-7,12-13,25-28H,4-5,8-11,14-23H2,1-2H3/t25-,28-,31-/m1/s1
InChIKeyBIOLOCPWKMGTDF-IWGZPIKUSA-N
MW529.79 g/mol
LogP6.65
Rot. Bonds9

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate (PubChem CID 134870537) has the molecular formula C31H47NO4S and a molecular weight of 529.79 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
PubChem CID134870537
Molecular FormulaC31H47NO4S
Molecular Weight529.79 g/mol
Exact Mass529.32
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)CCc1ccccc1)C2
InChIInChI=1S/C31H47NO4S/c1-30(2)25-20-21-31(30,28(22-25)36-29(33)19-18-24-12-6-3-7-13-24)23-37(34,35)32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3,6-7,12-13,25-28H,4-5,8-11,14-23H2,1-2H3/t25-,28-,31-/m1/s1
InChIKeyBIOLOCPWKMGTDF-IWGZPIKUSA-N
XLogP6.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.79
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1S,2S)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 44351248
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (4S,5S)-5-tert-butyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 11563755
[(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] (4R,5R)-4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 101456620
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-(aminomethyl)-3-phenylpropanoate
CID 134884259
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate
CID 134884408
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate
CID 134884507
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-phenylpropanoate
CID 134925846
[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
CID 139248642
[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R,5S,6S)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
CID 139248643
[1-(Dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 4961443
[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250511

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate (CID 134870537) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)CCc1ccccc1)C2.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate?
The InChIKey is BIOLOCPWKMGTDF-IWGZPIKUSA-N. The full InChI is InChI=1S/C31H47NO4S/c1-30(2)25-20-21-31(30,28(22-25)36-29(33)19-18-24-12-6-3-7-13-24)23-37(34,35)32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3,6-7,12-13,25-28H,4-5,8-11,14-23H2,1-2H3/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] 3-phenylpropanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate has a molecular weight of 529.79 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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] 3-phenylpropanoate is sourced from PubChem (CID 134870537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).