N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide

C26H20F3NO4S — CID 11386467

IUPACN-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)Nc4cccc5c4CCC5)cc3)ccc2o1
InChIInChI=1S/C26H20F3NO4S/c27-26(28,29)22-15-25(31)34-24-12-9-17(14-21(22)24)13-16-7-10-19(11-8-16)35(32,33)30-23-6-2-4-18-3-1-5-20(18)23/h2,4,6-12,14-15,30H,1,3,5,13H2
InChIKeyUZHAENPNEMYHQO-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.69
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide

N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide (PubChem CID 11386467) has the molecular formula C26H20F3NO4S and a molecular weight of 499.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
PubChem CID11386467
Molecular FormulaC26H20F3NO4S
Molecular Weight499.51 g/mol
Exact Mass499.11
IUPAC NameN-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)Nc4cccc5c4CCC5)cc3)ccc2o1
InChIInChI=1S/C26H20F3NO4S/c27-26(28,29)22-15-25(31)34-24-12-9-17(14-21(22)24)13-16-7-10-19(11-8-16)35(32,33)30-23-6-2-4-18-3-1-5-20(18)23/h2,4,6-12,14-15,30H,1,3,5,13H2
InChIKeyUZHAENPNEMYHQO-UHFFFAOYSA-N
XLogP5.69
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide (CID 11386467) is N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide is O=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)Nc4cccc5c4CCC5)cc3)ccc2o1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The InChIKey is UZHAENPNEMYHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4S/c27-26(28,29)22-15-25(31)34-24-12-9-17(14-21(22)24)13-16-7-10-19(11-8-16)35(32,33)30-23-6-2-4-18-3-1-5-20(18)23/h2,4,6-12,14-15,30H,1,3,5,13H2.
What are the key properties of N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide has a molecular weight of 499.51 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-4-yl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 11386467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).