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

C16H10Cl4N2O4S — CID 71770179

IUPAC4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C16H10Cl4N2O4S/c17-11-9-10(12(18)14(20)13(11)19)16(24)22(15(9)23)6-5-7-1-3-8(4-2-7)27(21,25)26/h1-4H,5-6H2,(H2,21,25,26)
InChIKeyGNOITBWORAUPOH-UHFFFAOYSA-N
MW468.15 g/mol
LogP3.79
Rot. Bonds4

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

4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide (PubChem CID 71770179) has the molecular formula C16H10Cl4N2O4S and a molecular weight of 468.15 g/mol. Its IUPAC name is 4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
PubChem CID71770179
Molecular FormulaC16H10Cl4N2O4S
Molecular Weight468.15 g/mol
Exact Mass465.91
IUPAC Name4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C16H10Cl4N2O4S/c17-11-9-10(12(18)14(20)13(11)19)16(24)22(15(9)23)6-5-7-1-3-8(4-2-7)27(21,25)26/h1-4H,5-6H2,(H2,21,25,26)
InChIKeyGNOITBWORAUPOH-UHFFFAOYSA-N
XLogP3.79
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.15
LogP ≤ 53.79
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'}

Analyze 4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide (CID 71770179) is 4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1.
What is the InChIKey of 4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is GNOITBWORAUPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4N2O4S/c17-11-9-10(12(18)14(20)13(11)19)16(24)22(15(9)23)6-5-7-1-3-8(4-2-7)27(21,25)26/h1-4H,5-6H2,(H2,21,25,26).
What are the key properties of 4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide?
4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 468.15 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 71770179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).