N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide

C24H20F3N3O5S — CID 91103897

About N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide

N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide (PubChem CID 91103897) has the molecular formula C24H20F3N3O5S and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide
• PubChem CID: 91103897
• Molecular Formula: C24H20F3N3O5S
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.11
• IUPAC Name: N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide
• SMILES: C[C@]12C[C@H](NS(=O)(=O)c3ccccc3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C24H20F3N3O5S/c1-22-11-17(29-36(33,34)15-6-4-3-5-7-15)23(2,35-22)19-18(22)20(31)30(21(19)32)14-9-8-13(12-28)16(10-14)24(25,26)27/h3-10,17,29,31-32H,11H2,1-2H3/t17-,22+,23-/m0/s1
• InChIKey: BYOCBCVEMKNKQA-IMRHEYAYSA-N
• XLogP: 3.99
• TPSA: 124.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide?

The IUPAC name of N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide (CID 91103897) is N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide.

What is the SMILES notation for N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide?

The canonical SMILES for N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide is C[C@]12C[C@H](NS(=O)(=O)c3ccccc3)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.

What is the InChIKey of N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide?

The InChIKey is BYOCBCVEMKNKQA-IMRHEYAYSA-N. The full InChI is InChI=1S/C24H20F3N3O5S/c1-22-11-17(29-36(33,34)15-6-4-3-5-7-15)23(2,35-22)19-18(22)20(31)30(21(19)32)14-9-8-13(12-28)16(10-14)24(25,26)27/h3-10,17,29,31-32H,11H2,1-2H3/t17-,22+,23-/m0/s1.

What are the key properties of N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide?

N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide has a molecular weight of 519.50 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide is sourced from PubChem (CID 91103897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).