4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile

C24H20F3N3O5S — CID 91933533

About 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91933533) has the molecular formula C24H20F3N3O5S and a molecular weight of 519.50 g/mol. Its IUPAC name is 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 91933533
• Molecular Formula: C24H20F3N3O5S
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.11
• IUPAC Name: 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C[C@]12CN(S(=O)(=O)c3ccccc3)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C24H20F3N3O5S/c1-22-12-29(36(33,34)16-6-4-3-5-7-16)13-23(2,35-22)19-18(22)20(31)30(21(19)32)15-9-8-14(11-28)17(10-15)24(25,26)27/h3-10,31-32H,12-13H2,1-2H3/t22-,23+
• InChIKey: DPEWIWHPZKAGKE-ZRZAMGCNSA-N
• XLogP: 3.94
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile (CID 91933533) is 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12CN(S(=O)(=O)c3ccccc3)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.

What is the InChIKey of 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is DPEWIWHPZKAGKE-ZRZAMGCNSA-N. The full InChI is InChI=1S/C24H20F3N3O5S/c1-22-12-29(36(33,34)16-6-4-3-5-7-16)13-23(2,35-22)19-18(22)20(31)30(21(19)32)15-9-8-14(11-28)17(10-15)24(25,26)27/h3-10,31-32H,12-13H2,1-2H3/t22-,23+.

What are the key properties of 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?

4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 519.50 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91933533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).