3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid

C19H18F3NO4S — CID 25024875

IUPAC3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1C(F)(F)F)C2
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)16-3-1-2-4-17(16)28(26,27)23-15-10-13-7-5-12(6-8-18(24)25)9-14(13)11-15/h1-5,7,9,15,23H,6,8,10-11H2,(H,24,25)
InChIKeyCFQQLWBHCUZVSY-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.17
Rot. Bonds6

About 3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid

3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 25024875) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is 3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID25024875
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1C(F)(F)F)C2
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)16-3-1-2-4-17(16)28(26,27)23-15-10-13-7-5-12(6-8-18(24)25)9-14(13)11-15/h1-5,7,9,15,23H,6,8,10-11H2,(H,24,25)
InChIKeyCFQQLWBHCUZVSY-UHFFFAOYSA-N
XLogP3.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 25024875) is 3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1C(F)(F)F)C2.
What is the InChIKey of 3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is CFQQLWBHCUZVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c20-19(21,22)16-3-1-2-4-17(16)28(26,27)23-15-10-13-7-5-12(6-8-18(24)25)9-14(13)11-15/h1-5,7,9,15,23H,6,8,10-11H2,(H,24,25).
What are the key properties of 3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 413.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 25024875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).