(E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide

C28H19FN2O5S — CID 46885655

IUPAC(E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H19FN2O5S/c29-22-11-13-23(14-12-22)37(35,36)30-25(32)15-10-20-6-3-7-24-26(20)31(28(34)27(24)33)17-18-8-9-19-4-1-2-5-21(19)16-18/h1-16H,17H2,(H,30,32)/b15-10+
InChIKeyDLVKVJKYUMOUBT-XNTDXEJSSA-N
MW514.53 g/mol
LogP4.23
Rot. Bonds6

About (E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide

(E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide (PubChem CID 46885655) has the molecular formula C28H19FN2O5S and a molecular weight of 514.53 g/mol. Its IUPAC name is (E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide
PubChem CID46885655
Molecular FormulaC28H19FN2O5S
Molecular Weight514.53 g/mol
Exact Mass514.10
IUPAC Name(E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H19FN2O5S/c29-22-11-13-23(14-12-22)37(35,36)30-25(32)15-10-20-6-3-7-24-26(20)31(28(34)27(24)33)17-18-8-9-19-4-1-2-5-21(19)16-18/h1-16H,17H2,(H,30,32)/b15-10+
InChIKeyDLVKVJKYUMOUBT-XNTDXEJSSA-N
XLogP4.23
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide (CID 46885655) is (E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide?
The InChIKey is DLVKVJKYUMOUBT-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H19FN2O5S/c29-22-11-13-23(14-12-22)37(35,36)30-25(32)15-10-20-6-3-7-24-26(20)31(28(34)27(24)33)17-18-8-9-19-4-1-2-5-21(19)16-18/h1-16H,17H2,(H,30,32)/b15-10+.
What are the key properties of (E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide?
(E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide has a molecular weight of 514.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-fluorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).