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

C33H48N2O4S — CID 11114476

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate (PubChem CID 11114476) has the molecular formula C33H48N2O4S and a molecular weight of 568.82 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate
• PubChem CID: 11114476
• Molecular Formula: C33H48N2O4S
• Molecular Weight: 568.82 g/mol
• Exact Mass: 568.33
• IUPAC Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate
• SMILES: CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@](C)(C#N)Cc1ccccc1)C2
• InChI: InChI=1S/C33H48N2O4S/c1-31(2)26-19-20-33(31,29(21-26)39-30(36)32(3,23-34)22-25-13-7-4-8-14-25)24-40(37,38)35(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4,7-8,13-14,26-29H,5-6,9-12,15-22,24H2,1-3H3/t26-,29-,32+,33-/m1/s1
• InChIKey: NQRSPHFZJMMDHS-HLNZXYRYSA-N
• XLogP: 6.79
• TPSA: 87.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.82
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate (CID 11114476) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate.

What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate?

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@](C)(C#N)Cc1ccccc1)C2.

What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate?

The InChIKey is NQRSPHFZJMMDHS-HLNZXYRYSA-N. The full InChI is InChI=1S/C33H48N2O4S/c1-31(2)26-19-20-33(31,29(21-26)39-30(36)32(3,23-34)22-25-13-7-4-8-14-25)24-40(37,38)35(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4,7-8,13-14,26-29H,5-6,9-12,15-22,24H2,1-3H3/t26-,29-,32+,33-/m1/s1.

What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate?

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-methyl-3-phenylpropanoate has a molecular weight of 568.82 g/mol, XLogP of 6.79, 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] (2S)-2-cyano-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 11114476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).