N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide

C16H8Cl4N2O5S — CID 3638143

IUPACN-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C16H8Cl4N2O5S/c1-6(23)21-28(26,27)8-4-2-7(3-5-8)22-15(24)9-10(16(22)25)12(18)14(20)13(19)11(9)17/h2-5H,1H3,(H,21,23)
InChIKeyIPXJGIJBKOGWFG-UHFFFAOYSA-N
MW482.13 g/mol
LogP3.93
Rot. Bonds3

About N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide

N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide (PubChem CID 3638143) has the molecular formula C16H8Cl4N2O5S and a molecular weight of 482.13 g/mol. Its IUPAC name is N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide
PubChem CID3638143
Molecular FormulaC16H8Cl4N2O5S
Molecular Weight482.13 g/mol
Exact Mass479.89
IUPAC NameN-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C16H8Cl4N2O5S/c1-6(23)21-28(26,27)8-4-2-7(3-5-8)22-15(24)9-10(16(22)25)12(18)14(20)13(19)11(9)17/h2-5H,1H3,(H,21,23)
InChIKeyIPXJGIJBKOGWFG-UHFFFAOYSA-N
XLogP3.93
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.13
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide?
The IUPAC name of N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide (CID 3638143) is N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1.
What is the InChIKey of N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide?
The InChIKey is IPXJGIJBKOGWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4N2O5S/c1-6(23)21-28(26,27)8-4-2-7(3-5-8)22-15(24)9-10(16(22)25)12(18)14(20)13(19)11(9)17/h2-5H,1H3,(H,21,23).
What are the key properties of N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide?
N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide has a molecular weight of 482.13 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide is sourced from PubChem (CID 3638143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).