(2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid

C24H17F3N2O5S2 — CID 59477238

IUPAC(2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4nc5c(F)c(F)c(F)cc5s4)ccc3c2c1)C(=O)O
InChIInChI=1S/C24H17F3N2O5S2/c1-10(2)21(24(30)31)29-36(32,33)12-4-6-16-14(8-12)13-5-3-11(7-17(13)34-16)23-28-22-18(35-23)9-15(25)19(26)20(22)27/h3-10,21,29H,1-2H3,(H,30,31)/t21-/m1/s1
InChIKeySEMFDWYGUQJJMG-OAQYLSRUSA-N
MW534.54 g/mol
LogP5.67
Rot. Bonds6

About (2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid (PubChem CID 59477238) has the molecular formula C24H17F3N2O5S2 and a molecular weight of 534.54 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
PubChem CID59477238
Molecular FormulaC24H17F3N2O5S2
Molecular Weight534.54 g/mol
Exact Mass534.05
IUPAC Name(2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4nc5c(F)c(F)c(F)cc5s4)ccc3c2c1)C(=O)O
InChIInChI=1S/C24H17F3N2O5S2/c1-10(2)21(24(30)31)29-36(32,33)12-4-6-16-14(8-12)13-5-3-11(7-17(13)34-16)23-28-22-18(35-23)9-15(25)19(26)20(22)27/h3-10,21,29H,1-2H3,(H,30,31)/t21-/m1/s1
InChIKeySEMFDWYGUQJJMG-OAQYLSRUSA-N
XLogP5.67
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid (CID 59477238) is (2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4nc5c(F)c(F)c(F)cc5s4)ccc3c2c1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The InChIKey is SEMFDWYGUQJJMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H17F3N2O5S2/c1-10(2)21(24(30)31)29-36(32,33)12-4-6-16-14(8-12)13-5-3-11(7-17(13)34-16)23-28-22-18(35-23)9-15(25)19(26)20(22)27/h3-10,21,29H,1-2H3,(H,30,31)/t21-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid has a molecular weight of 534.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59477238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).