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

C25H19F3N2O5S2 — CID 59477268

IUPAC(2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4nc5ccc(C(F)(F)F)cc5s4)ccc3c2c1)C(=O)O
InChIInChI=1S/C25H19F3N2O5S2/c1-12(2)22(24(31)32)30-37(33,34)15-5-8-19-17(11-15)16-6-3-13(9-20(16)35-19)23-29-18-7-4-14(25(26,27)28)10-21(18)36-23/h3-12,22,30H,1-2H3,(H,31,32)/t22-/m1/s1
InChIKeyUXQOBIFXDXZLJU-JOCHJYFZSA-N
MW548.56 g/mol
LogP6.27
Rot. Bonds6

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

(2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid (PubChem CID 59477268) has the molecular formula C25H19F3N2O5S2 and a molecular weight of 548.56 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
PubChem CID59477268
Molecular FormulaC25H19F3N2O5S2
Molecular Weight548.56 g/mol
Exact Mass548.07
IUPAC Name(2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4nc5ccc(C(F)(F)F)cc5s4)ccc3c2c1)C(=O)O
InChIInChI=1S/C25H19F3N2O5S2/c1-12(2)22(24(31)32)30-37(33,34)15-5-8-19-17(11-15)16-6-3-13(9-20(16)35-19)23-29-18-7-4-14(25(26,27)28)10-21(18)36-23/h3-12,22,30H,1-2H3,(H,31,32)/t22-/m1/s1
InChIKeyUXQOBIFXDXZLJU-JOCHJYFZSA-N
XLogP6.27
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid (CID 59477268) is (2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(-c4nc5ccc(C(F)(F)F)cc5s4)ccc3c2c1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The InChIKey is UXQOBIFXDXZLJU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19F3N2O5S2/c1-12(2)22(24(31)32)30-37(33,34)15-5-8-19-17(11-15)16-6-3-13(9-20(16)35-19)23-29-18-7-4-14(25(26,27)28)10-21(18)36-23/h3-12,22,30H,1-2H3,(H,31,32)/t22-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid has a molecular weight of 548.56 g/mol, XLogP of 6.27, 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-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59477268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).