2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

C23H25F3N2O6S — CID 129224532

About 2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129224532) has the molecular formula C23H25F3N2O6S and a molecular weight of 514.52 g/mol. Its IUPAC name is 2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 129224532
• Molecular Formula: C23H25F3N2O6S
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: CC(=O)N1Cc2cc(S(=O)(=O)CC(C)O)ccc2C1C(=O)Nc1ccc(C(C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C23H25F3N2O6S/c1-13(29)12-35(33,34)18-8-9-19-15(10-18)11-28(14(2)30)20(19)21(31)27-17-6-4-16(5-7-17)22(3,32)23(24,25)26/h4-10,13,20,29,32H,11-12H2,1-3H3,(H,27,31)
• InChIKey: TXPVLXJVCZTRQX-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 129224532) is 2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

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

The canonical SMILES for 2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(=O)(=O)CC(C)O)ccc2C1C(=O)Nc1ccc(C(C)(O)C(F)(F)F)cc1.

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

The InChIKey is TXPVLXJVCZTRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O6S/c1-13(29)12-35(33,34)18-8-9-19-15(10-18)11-28(14(2)30)20(19)21(31)27-17-6-4-16(5-7-17)22(3,32)23(24,25)26/h4-10,13,20,29,32H,11-12H2,1-3H3,(H,27,31).

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

2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129224532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).