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

C32H46N2O4S — CID 10940652

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)C(C#N)Cc1ccccc1)C2
InChIInChI=1S/C32H46N2O4S/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/h3,6-7,12-13,25-29H,4-5,8-11,14-21,23H2,1-2H3/t25?,26-,29-,32-/m1/s1
InChIKeySOUKKMPJZSQELK-MLJVCPQGSA-N
MW554.80 g/mol
LogP6.40
Rot. Bonds9

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate (PubChem CID 10940652) has the molecular formula C32H46N2O4S and a molecular weight of 554.80 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate
PubChem CID10940652
Molecular FormulaC32H46N2O4S
Molecular Weight554.80 g/mol
Exact Mass554.32
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)C(C#N)Cc1ccccc1)C2
InChIInChI=1S/C32H46N2O4S/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/h3,6-7,12-13,25-29H,4-5,8-11,14-21,23H2,1-2H3/t25?,26-,29-,32-/m1/s1
InChIKeySOUKKMPJZSQELK-MLJVCPQGSA-N
XLogP6.40
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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] 3-phenylpropanoate
CID 134870537
[(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
[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
[(1S,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250512
[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250518
[(1S,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250519
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate
CID 10256368

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate (CID 10940652) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)C(C#N)Cc1ccccc1)C2.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate?
The InChIKey is SOUKKMPJZSQELK-MLJVCPQGSA-N. The full InChI is InChI=1S/C32H46N2O4S/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/h3,6-7,12-13,25-29H,4-5,8-11,14-21,23H2,1-2H3/t25?,26-,29-,32-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate has a molecular weight of 554.80 g/mol, XLogP of 6.40, 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-cyano-3-phenylpropanoate is sourced from PubChem (CID 10940652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).