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

C25H22F3N3O5S — CID 91357485

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

N-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide (PubChem CID 91357485) has the molecular formula C25H22F3N3O5S and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
• PubChem CID: 91357485
• Molecular Formula: C25H22F3N3O5S
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.12
• IUPAC Name: N-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
• SMILES: C[C@@]12CC[C@@](CCNS(=O)(=O)c3ccccc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C25H22F3N3O5S/c1-23-9-10-24(36-23,11-12-30-37(34,35)17-5-3-2-4-6-17)20-19(23)21(32)31(22(20)33)16-8-7-15(14-29)18(13-16)25(26,27)28/h2-8,13,30,32-33H,9-12H2,1H3/t23-,24-/m0/s1
• InChIKey: SDDYMLDSRJDKGZ-ZEQRLZLVSA-N
• XLogP: 4.38
• TPSA: 124.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide (CID 91357485) is N-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide.

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

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

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

The InChIKey is SDDYMLDSRJDKGZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H22F3N3O5S/c1-23-9-10-24(36-23,11-12-30-37(34,35)17-5-3-2-4-6-17)20-19(23)21(32)31(22(20)33)16-8-7-15(14-29)18(13-16)25(26,27)28/h2-8,13,30,32-33H,9-12H2,1H3/t23-,24-/m0/s1.

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

N-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide has a molecular weight of 533.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 91357485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).