(E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

C24H13F7N2O4S — CID 46886027

IUPAC(E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C24H13F7N2O4S/c25-15-6-4-12(8-16(15)26)11-33-22-13(2-1-3-14(22)24(30,31)23(33)35)5-7-21(34)32-38(36,37)20-10-18(28)17(27)9-19(20)29/h1-10H,11H2,(H,32,34)/b7-5+
InChIKeyRMABTHGRUWJYLD-FNORWQNLSA-N
MW558.43 g/mol
LogP4.54
Rot. Bonds6

About (E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (PubChem CID 46886027) has the molecular formula C24H13F7N2O4S and a molecular weight of 558.43 g/mol. Its IUPAC name is (E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
PubChem CID46886027
Molecular FormulaC24H13F7N2O4S
Molecular Weight558.43 g/mol
Exact Mass558.05
IUPAC Name(E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C24H13F7N2O4S/c25-15-6-4-12(8-16(15)26)11-33-22-13(2-1-3-14(22)24(30,31)23(33)35)5-7-21(34)32-38(36,37)20-10-18(28)17(27)9-19(20)29/h1-10H,11H2,(H,32,34)/b7-5+
InChIKeyRMABTHGRUWJYLD-FNORWQNLSA-N
XLogP4.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
CID 46885735
(E)-N-(3-chlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide
CID 46885504
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid
CID 66917669
(E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 46885653
(E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
CID 44564991
(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfanylprop-2-enamide
CID 143216676
(2S)-1'-[(3,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185599
N-(2,5-difluoro-4-methylphenyl)sulfonyl-3-pyridin-2-ylprop-2-enamide
CID 91943550
3-[(3,4-difluorophenyl)methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 78797815
(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
CID 44571355
3-(3-chlorophenyl)-N-(3-fluoro-2-nitrophenyl)sulfonylprop-2-enamide
CID 91944057
1-[(3,4-difluorophenyl)methyl]imidazolidine-2,4,5-trione
CID 54965624

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (CID 46886027) is (E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of (E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The InChIKey is RMABTHGRUWJYLD-FNORWQNLSA-N. The full InChI is InChI=1S/C24H13F7N2O4S/c25-15-6-4-12(8-16(15)26)11-33-22-13(2-1-3-14(22)24(30,31)23(33)35)5-7-21(34)32-38(36,37)20-10-18(28)17(27)9-19(20)29/h1-10H,11H2,(H,32,34)/b7-5+.
What are the key properties of (E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide has a molecular weight of 558.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 46886027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).