3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

C25H19F4NO4S — CID 69186819

IUPAC3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(-c3ccccc3F)cc1C(F)(F)F)C2
InChIInChI=1S/C25H19F4NO4S/c26-22-4-2-1-3-20(22)17-8-9-23(21(14-17)25(27,28)29)35(33,34)30-19-12-16-7-5-15(6-10-24(31)32)11-18(16)13-19/h1-11,14,19,30H,12-13H2,(H,31,32)
InChIKeySQSXYHRFGZISCE-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.05
Rot. Bonds6

About 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (PubChem CID 69186819) has the molecular formula C25H19F4NO4S and a molecular weight of 505.49 g/mol. Its IUPAC name is 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
PubChem CID69186819
Molecular FormulaC25H19F4NO4S
Molecular Weight505.49 g/mol
Exact Mass505.10
IUPAC Name3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(-c3ccccc3F)cc1C(F)(F)F)C2
InChIInChI=1S/C25H19F4NO4S/c26-22-4-2-1-3-20(22)17-8-9-23(21(14-17)25(27,28)29)35(33,34)30-19-12-16-7-5-15(6-10-24(31)32)11-18(16)13-19/h1-11,14,19,30H,12-13H2,(H,31,32)
InChIKeySQSXYHRFGZISCE-UHFFFAOYSA-N
XLogP5.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (CID 69186819) is 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(-c3ccccc3F)cc1C(F)(F)F)C2.
What is the InChIKey of 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The InChIKey is SQSXYHRFGZISCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4NO4S/c26-22-4-2-1-3-20(22)17-8-9-23(21(14-17)25(27,28)29)35(33,34)30-19-12-16-7-5-15(6-10-24(31)32)11-18(16)13-19/h1-11,14,19,30H,12-13H2,(H,31,32).
What are the key properties of 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid has a molecular weight of 505.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is sourced from PubChem (CID 69186819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).