2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione

C23H15Cl2N3O4S — CID 11846686

IUPAC2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2c(CN3C(=O)c4ccccc4C3=O)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C23H15Cl2N3O4S/c1-13-6-8-14(9-7-13)33(31,32)28-20-11-18(25)17(24)10-19(20)26-21(28)12-27-22(29)15-4-2-3-5-16(15)23(27)30/h2-11H,12H2,1H3
InChIKeyGSCQXTAXISQZCL-UHFFFAOYSA-N
MW500.36 g/mol
LogP4.68
Rot. Bonds4

About 2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione

2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione (PubChem CID 11846686) has the molecular formula C23H15Cl2N3O4S and a molecular weight of 500.36 g/mol. Its IUPAC name is 2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione
PubChem CID11846686
Molecular FormulaC23H15Cl2N3O4S
Molecular Weight500.36 g/mol
Exact Mass499.02
IUPAC Name2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2c(CN3C(=O)c4ccccc4C3=O)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C23H15Cl2N3O4S/c1-13-6-8-14(9-7-13)33(31,32)28-20-11-18(25)17(24)10-19(20)26-21(28)12-27-22(29)15-4-2-3-5-16(15)23(27)30/h2-11H,12H2,1H3
InChIKeyGSCQXTAXISQZCL-UHFFFAOYSA-N
XLogP4.68
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione (CID 11846686) is 2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)n2c(CN3C(=O)c4ccccc4C3=O)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is GSCQXTAXISQZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O4S/c1-13-6-8-14(9-7-13)33(31,32)28-20-11-18(25)17(24)10-19(20)26-21(28)12-27-22(29)15-4-2-3-5-16(15)23(27)30/h2-11H,12H2,1H3.
What are the key properties of 2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione?
2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 500.36 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 11846686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).