(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid

C24H20F3NO5S — CID 59477298

IUPAC(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc(C(F)(F)F)cc3)cc12)C(=O)O
InChIInChI=1S/C24H20F3NO5S/c1-13(2)22(23(29)30)28-34(31,32)17-8-9-18-19-11-15(5-10-20(19)33-21(18)12-17)14-3-6-16(7-4-14)24(25,26)27/h3-13,22,28H,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyAXRNREJBUORIBT-QFIPXVFZSA-N
MW491.49 g/mol
LogP5.66
Rot. Bonds6

About (2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 59477298) has the molecular formula C24H20F3NO5S and a molecular weight of 491.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID59477298
Molecular FormulaC24H20F3NO5S
Molecular Weight491.49 g/mol
Exact Mass491.10
IUPAC Name(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc(C(F)(F)F)cc3)cc12)C(=O)O
InChIInChI=1S/C24H20F3NO5S/c1-13(2)22(23(29)30)28-34(31,32)17-8-9-18-19-11-15(5-10-20(19)33-21(18)12-17)14-3-6-16(7-4-14)24(25,26)27/h3-13,22,28H,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyAXRNREJBUORIBT-QFIPXVFZSA-N
XLogP5.66
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[8-(furan-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68501692
(2S)-2-[[8-(5-carbamoylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68503645
(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68506233
(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477231
(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 25121091
3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68501704
(2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68937714
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 59477298) is (2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc(C(F)(F)F)cc3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is AXRNREJBUORIBT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20F3NO5S/c1-13(2)22(23(29)30)28-34(31,32)17-8-9-18-19-11-15(5-10-20(19)33-21(18)12-17)14-3-6-16(7-4-14)24(25,26)27/h3-13,22,28H,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 491.49 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59477298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).