3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid

C21H18F3N3O5S — CID 68942187

IUPAC3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)oc1cc(-n3ccc(C(F)(F)F)n3)ccc12)C(=O)O
InChIInChI=1S/C21H18F3N3O5S/c1-11(2)19(20(28)29)26-33(30,31)13-4-6-15-14-5-3-12(9-16(14)32-17(15)10-13)27-8-7-18(25-27)21(22,23)24/h3-11,19,26H,1-2H3,(H,28,29)
InChIKeyYJNMHYDKUXILIB-UHFFFAOYSA-N
MW481.45 g/mol
LogP4.18
Rot. Bonds6

About 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid

3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 68942187) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID68942187
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Name3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)oc1cc(-n3ccc(C(F)(F)F)n3)ccc12)C(=O)O
InChIInChI=1S/C21H18F3N3O5S/c1-11(2)19(20(28)29)26-33(30,31)13-4-6-15-14-5-3-12(9-16(14)32-17(15)10-13)27-8-7-18(25-27)21(22,23)24/h3-11,19,26H,1-2H3,(H,28,29)
InChIKeyYJNMHYDKUXILIB-UHFFFAOYSA-N
XLogP4.18
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 68942187) is 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)c1ccc2c(c1)oc1cc(-n3ccc(C(F)(F)F)n3)ccc12)C(=O)O.
What is the InChIKey of 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is YJNMHYDKUXILIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c1-11(2)19(20(28)29)26-33(30,31)13-4-6-15-14-5-3-12(9-16(14)32-17(15)10-13)27-8-7-18(25-27)21(22,23)24/h3-11,19,26H,1-2H3,(H,28,29).
What are the key properties of 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 481.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68942187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).