5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

C23H23F3N2O6S — CID 129224457

About 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129224457) has the molecular formula C23H23F3N2O6S and a molecular weight of 512.51 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 129224457
• Molecular Formula: C23H23F3N2O6S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.12
• IUPAC Name: 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: CC(O)(c1ccc(NC(=O)C2c3ccc(S(C)(=O)=O)cc3CN2C(=O)C2CCO2)cc1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O6S/c1-22(31,23(24,25)26)14-3-5-15(6-4-14)27-20(29)19-17-8-7-16(35(2,32)33)11-13(17)12-28(19)21(30)18-9-10-34-18/h3-8,11,18-19,31H,9-10,12H2,1-2H3,(H,27,29)
• InChIKey: IZLBSJGJMDCWAM-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The IUPAC name of 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 129224457) is 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

What is the SMILES notation for 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is CC(O)(c1ccc(NC(=O)C2c3ccc(S(C)(=O)=O)cc3CN2C(=O)C2CCO2)cc1)C(F)(F)F.

What is the InChIKey of 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The InChIKey is IZLBSJGJMDCWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O6S/c1-22(31,23(24,25)26)14-3-5-15(6-4-14)27-20(29)19-17-8-7-16(35(2,32)33)11-13(17)12-28(19)21(30)18-9-10-34-18/h3-8,11,18-19,31H,9-10,12H2,1-2H3,(H,27,29).

What are the key properties of 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129224457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).