6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one

C25H18F3NO4S — CID 10074107

IUPAC6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)N4Cc5ccccc5C4)cc3)ccc2o1
InChIInChI=1S/C25H18F3NO4S/c26-25(27,28)22-13-24(30)33-23-10-7-17(12-21(22)23)11-16-5-8-20(9-6-16)34(31,32)29-14-18-3-1-2-4-19(18)15-29/h1-10,12-13H,11,14-15H2
InChIKeyVTIMPQNBKHZPTI-UHFFFAOYSA-N
MW485.48 g/mol
LogP5.11
Rot. Bonds4

About 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one

6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one (PubChem CID 10074107) has the molecular formula C25H18F3NO4S and a molecular weight of 485.48 g/mol. Its IUPAC name is 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one
PubChem CID10074107
Molecular FormulaC25H18F3NO4S
Molecular Weight485.48 g/mol
Exact Mass485.09
IUPAC Name6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)N4Cc5ccccc5C4)cc3)ccc2o1
InChIInChI=1S/C25H18F3NO4S/c26-25(27,28)22-13-24(30)33-23-10-7-17(12-21(22)23)11-16-5-8-20(9-6-16)34(31,32)29-14-18-3-1-2-4-19(18)15-29/h1-10,12-13H,11,14-15H2
InChIKeyVTIMPQNBKHZPTI-UHFFFAOYSA-N
XLogP5.11
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one (CID 10074107) is 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)N4Cc5ccccc5C4)cc3)ccc2o1.
What is the InChIKey of 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is VTIMPQNBKHZPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4S/c26-25(27,28)22-13-24(30)33-23-10-7-17(12-21(22)23)11-16-5-8-20(9-6-16)34(31,32)29-14-18-3-1-2-4-19(18)15-29/h1-10,12-13H,11,14-15H2.
What are the key properties of 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one?
6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 485.48 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 10074107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).