3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide

C14H6Cl4N2O4S — CID 71770180

IUPAC3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1
InChIInChI=1S/C14H6Cl4N2O4S/c15-9-7-8(10(16)12(18)11(9)17)14(22)20(13(7)21)5-2-1-3-6(4-5)25(19,23)24/h1-4H,(H2,19,23,24)
InChIKeyBQSVPHSKZQDOGJ-UHFFFAOYSA-N
MW440.09 g/mol
LogP3.75
Rot. Bonds2

About 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide

3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide (PubChem CID 71770180) has the molecular formula C14H6Cl4N2O4S and a molecular weight of 440.09 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
PubChem CID71770180
Molecular FormulaC14H6Cl4N2O4S
Molecular Weight440.09 g/mol
Exact Mass437.88
IUPAC Name3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1
InChIInChI=1S/C14H6Cl4N2O4S/c15-9-7-8(10(16)12(18)11(9)17)14(22)20(13(7)21)5-2-1-3-6(4-5)25(19,23)24/h1-4H,(H2,19,23,24)
InChIKeyBQSVPHSKZQDOGJ-UHFFFAOYSA-N
XLogP3.75
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.09
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The IUPAC name of 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide (CID 71770180) is 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1.
What is the InChIKey of 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The InChIKey is BQSVPHSKZQDOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl4N2O4S/c15-9-7-8(10(16)12(18)11(9)17)14(22)20(13(7)21)5-2-1-3-6(4-5)25(19,23)24/h1-4H,(H2,19,23,24).
What are the key properties of 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide has a molecular weight of 440.09 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71770180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).