(2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile

C24H33NO3S — CID 100978590

About (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile

(2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile (PubChem CID 100978590) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile.

Molecular Properties

• Compound Name: (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile
• PubChem CID: 100978590
• Molecular Formula: C24H33NO3S
• Molecular Weight: 415.60 g/mol
• Exact Mass: 415.22
• IUPAC Name: (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile
• SMILES: C=C[C@H](C(C)C)[C@@](C#N)(CC12CCC(CC1O)C2(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H33NO3S/c1-6-20(17(2)3)24(16-25,29(27,28)19-10-8-7-9-11-19)15-23-13-12-18(14-21(23)26)22(23,4)5/h6-11,17-18,20-21,26H,1,12-15H2,2-5H3/t18?,20-,21?,23?,24+/m1/s1
• InChIKey: LFDYIKSOLKOXPJ-ZGAYRVHASA-N
• XLogP: 4.76
• TPSA: 78.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile?

The IUPAC name of (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile (CID 100978590) is (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile.

What is the SMILES notation for (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile?

The canonical SMILES for (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile is C=C[C@H](C(C)C)[C@@](C#N)(CC12CCC(CC1O)C2(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile?

The InChIKey is LFDYIKSOLKOXPJ-ZGAYRVHASA-N. The full InChI is InChI=1S/C24H33NO3S/c1-6-20(17(2)3)24(16-25,29(27,28)19-10-8-7-9-11-19)15-23-13-12-18(14-21(23)26)22(23,4)5/h6-11,17-18,20-21,26H,1,12-15H2,2-5H3/t18?,20-,21?,23?,24+/m1/s1.

What are the key properties of (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile?

(2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile has a molecular weight of 415.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(benzenesulfonyl)-2-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-3-propan-2-ylpent-4-enenitrile is sourced from PubChem (CID 100978590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).