(E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

C28H17F3N2O5S — CID 46885689

IUPAC(E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C28H17F3N2O5S/c29-21-13-23(31)24(14-22(21)30)39(37,38)32-25(34)11-10-18-6-3-7-20-26(18)33(28(36)27(20)35)15-16-8-9-17-4-1-2-5-19(17)12-16/h1-14H,15H2,(H,32,34)/b11-10+
InChIKeySPKOMQWURCMAAK-ZHACJKMWSA-N
MW550.51 g/mol
LogP4.50
Rot. Bonds6

About (E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (PubChem CID 46885689) has the molecular formula C28H17F3N2O5S and a molecular weight of 550.51 g/mol. Its IUPAC name is (E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
PubChem CID46885689
Molecular FormulaC28H17F3N2O5S
Molecular Weight550.51 g/mol
Exact Mass550.08
IUPAC Name(E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C28H17F3N2O5S/c29-21-13-23(31)24(14-22(21)30)39(37,38)32-25(34)11-10-18-6-3-7-20-26(18)33(28(36)27(20)35)15-16-8-9-17-4-1-2-5-19(17)12-16/h1-14H,15H2,(H,32,34)/b11-10+
InChIKeySPKOMQWURCMAAK-ZHACJKMWSA-N
XLogP4.50
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (CID 46885689) is (E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of (E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The InChIKey is SPKOMQWURCMAAK-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H17F3N2O5S/c29-21-13-23(31)24(14-22(21)30)39(37,38)32-25(34)11-10-18-6-3-7-20-26(18)33(28(36)27(20)35)15-16-8-9-17-4-1-2-5-19(17)12-16/h1-14H,15H2,(H,32,34)/b11-10+.
What are the key properties of (E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide has a molecular weight of 550.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 46885689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).