(2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid

C21H18F3N3O5S — CID 57397577

IUPAC(2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3ccc(C(F)(F)F)n3)cc12)C(=O)O
InChIInChI=1S/C21H18F3N3O5S/c1-11(2)19(20(28)29)26-33(30,31)13-4-5-14-15-9-12(3-6-16(15)32-17(14)10-13)27-8-7-18(25-27)21(22,23)24/h3-11,19,26H,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyWOQIQKYKNMVGLZ-IBGZPJMESA-N
MW481.45 g/mol
LogP4.18
Rot. Bonds6

About (2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 57397577) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID57397577
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Name(2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3ccc(C(F)(F)F)n3)cc12)C(=O)O
InChIInChI=1S/C21H18F3N3O5S/c1-11(2)19(20(28)29)26-33(30,31)13-4-5-14-15-9-12(3-6-16(15)32-17(14)10-13)27-8-7-18(25-27)21(22,23)24/h3-11,19,26H,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyWOQIQKYKNMVGLZ-IBGZPJMESA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 57397577) is (2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3ccc(C(F)(F)F)n3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is WOQIQKYKNMVGLZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c1-11(2)19(20(28)29)26-33(30,31)13-4-5-14-15-9-12(3-6-16(15)32-17(14)10-13)27-8-7-18(25-27)21(22,23)24/h3-11,19,26H,1-2H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-[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 (2S)-3-methyl-2-[[8-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57397577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).