4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione

C20H8Cl4N2O6S — CID 23885144

IUPAC4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H8Cl4N2O6S/c21-15-13-14(16(22)18(24)17(15)23)20(28)25(19(13)27)9-1-5-11(6-2-9)33(31,32)12-7-3-10(4-8-12)26(29)30/h1-8H
InChIKeyWRUIVFCFDATVKS-UHFFFAOYSA-N
MW546.17 g/mol
LogP5.84
Rot. Bonds4

About 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione (PubChem CID 23885144) has the molecular formula C20H8Cl4N2O6S and a molecular weight of 546.17 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione
PubChem CID23885144
Molecular FormulaC20H8Cl4N2O6S
Molecular Weight546.17 g/mol
Exact Mass543.89
IUPAC Name4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H8Cl4N2O6S/c21-15-13-14(16(22)18(24)17(15)23)20(28)25(19(13)27)9-1-5-11(6-2-9)33(31,32)12-7-3-10(4-8-12)26(29)30/h1-8H
InChIKeyWRUIVFCFDATVKS-UHFFFAOYSA-N
XLogP5.84
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.17
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione 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 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione (CID 23885144) is 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione?
The InChIKey is WRUIVFCFDATVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Cl4N2O6S/c21-15-13-14(16(22)18(24)17(15)23)20(28)25(19(13)27)9-1-5-11(6-2-9)33(31,32)12-7-3-10(4-8-12)26(29)30/h1-8H.
What are the key properties of 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione has a molecular weight of 546.17 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[4-(4-nitrophenyl)sulfonylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 23885144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).