3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid

C26H23F3N2O5S — CID 67306329

IUPAC3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)cc2C1=O
InChIInChI=1S/C26H23F3N2O5S/c1-15(2)23(25(33)34)31-14-18-4-3-17(13-22(18)24(31)32)16-5-9-20(10-6-16)30-37(35,36)21-11-7-19(8-12-21)26(27,28)29/h3-13,15,23,30H,14H2,1-2H3,(H,33,34)
InChIKeyRLHFVKPXRVEZLF-UHFFFAOYSA-N
MW532.54 g/mol
LogP5.24
Rot. Bonds7

About 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid

3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67306329) has the molecular formula C26H23F3N2O5S and a molecular weight of 532.54 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid
PubChem CID67306329
Molecular FormulaC26H23F3N2O5S
Molecular Weight532.54 g/mol
Exact Mass532.13
IUPAC Name3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)cc2C1=O
InChIInChI=1S/C26H23F3N2O5S/c1-15(2)23(25(33)34)31-14-18-4-3-17(13-22(18)24(31)32)16-5-9-20(10-6-16)30-37(35,36)21-11-7-19(8-12-21)26(27,28)29/h3-13,15,23,30H,14H2,1-2H3,(H,33,34)
InChIKeyRLHFVKPXRVEZLF-UHFFFAOYSA-N
XLogP5.24
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid (CID 67306329) is 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)cc2C1=O.
What is the InChIKey of 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The InChIKey is RLHFVKPXRVEZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5S/c1-15(2)23(25(33)34)31-14-18-4-3-17(13-22(18)24(31)32)16-5-9-20(10-6-16)30-37(35,36)21-11-7-19(8-12-21)26(27,28)29/h3-13,15,23,30H,14H2,1-2H3,(H,33,34).
What are the key properties of 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid?
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 532.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67306329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).