propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate

C22H22F3N3O7S — CID 5076853

About propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate

propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 5076853) has the molecular formula C22H22F3N3O7S and a molecular weight of 529.49 g/mol. Its IUPAC name is propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
• PubChem CID: 5076853
• Molecular Formula: C22H22F3N3O7S
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.11
• IUPAC Name: propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate
• SMILES: CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1O
• InChI: InChI=1S/C22H22F3N3O7S/c1-11(2)35-20(31)18(19(30)22(23,24)25)14-9-12(5-8-17(14)29)26-36(33,34)13-6-7-15-16(10-13)28(4)21(32)27(15)3/h5-11,18,26,29H,1-4H3
• InChIKey: GCPJAOGXQAWWAA-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 136.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?

The IUPAC name of propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate (CID 5076853) is propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate.

What is the SMILES notation for propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?

The canonical SMILES for propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate is CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1O.

What is the InChIKey of propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?

The InChIKey is GCPJAOGXQAWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O7S/c1-11(2)35-20(31)18(19(30)22(23,24)25)14-9-12(5-8-17(14)29)26-36(33,34)13-6-7-15-16(10-13)28(4)21(32)27(15)3/h5-11,18,26,29H,1-4H3.

What are the key properties of propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate?

propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 529.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-hydroxyphenyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 5076853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).