(2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid

C24H19FN2O5S2 — CID 59477271

About (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 59477271) has the molecular formula C24H19FN2O5S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
• PubChem CID: 59477271
• Molecular Formula: C24H19FN2O5S2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.07
• IUPAC Name: (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
• SMILES: CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4nc5c(F)cccc5s4)ccc3c2c1)C(=O)O
• InChI: InChI=1S/C24H19FN2O5S2/c1-12(2)21(24(28)29)27-34(30,31)14-7-9-18-16(11-14)15-8-6-13(10-19(15)32-18)23-26-22-17(25)4-3-5-20(22)33-23/h3-12,21,27H,1-2H3,(H,28,29)/t21-/m1/s1
• InChIKey: HXDMHQRPIGGVQJ-OAQYLSRUSA-N
• XLogP: 5.39
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid (CID 59477271) is (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4nc5c(F)cccc5s4)ccc3c2c1)C(=O)O.

What is the InChIKey of (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?

The InChIKey is HXDMHQRPIGGVQJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19FN2O5S2/c1-12(2)21(24(28)29)27-34(30,31)14-7-9-18-16(11-14)15-8-6-13(10-19(15)32-18)23-26-22-17(25)4-3-5-20(22)33-23/h3-12,21,27H,1-2H3,(H,28,29)/t21-/m1/s1.

What are the key properties of (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?

(2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 498.56 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59477271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).