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

C21H18F3N3O5S — CID 68937714

IUPAC(2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](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)/t19-/m0/s1
InChIKeyYJNMHYDKUXILIB-IBGZPJMESA-N
MW481.45 g/mol
LogP4.18
Rot. Bonds6

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

(2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 68937714) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID68937714
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Name(2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](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)/t19-/m0/s1
InChIKeyYJNMHYDKUXILIB-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

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

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Related Compounds

(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 68936576
(2R)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68876685
2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878220
(2S)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68502473
(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid
CID 12042324
2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-ylsulfonylamino)-3-methylbutanoic acid
CID 18386305
3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid
CID 122067949
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026
2-[[8-(furan-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68501692
(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 25121091

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 68937714) is (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(-n3ccc(C(F)(F)F)n3)ccc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is YJNMHYDKUXILIB-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-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 (2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68937714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).