2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione

C24H19N3O4S — CID 11847011

IUPAC2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc32)cc1
InChIInChI=1S/C24H19N3O4S/c1-16-10-12-17(13-11-16)32(30,31)27-21-9-5-4-8-20(21)25-22(27)14-15-26-23(28)18-6-2-3-7-19(18)24(26)29/h2-13H,14-15H2,1H3
InChIKeyPIVHLTZLZQGTGW-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.42
Rot. Bonds5

About 2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione

2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 11847011) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
PubChem CID11847011
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc32)cc1
InChIInChI=1S/C24H19N3O4S/c1-16-10-12-17(13-11-16)32(30,31)27-21-9-5-4-8-20(21)25-22(27)14-15-26-23(28)18-6-2-3-7-19(18)24(26)29/h2-13H,14-15H2,1H3
InChIKeyPIVHLTZLZQGTGW-UHFFFAOYSA-N
XLogP3.42
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.42
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-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione (CID 11847011) is 2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc32)cc1.
What is the InChIKey of 2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is PIVHLTZLZQGTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-16-10-12-17(13-11-16)32(30,31)27-21-9-5-4-8-20(21)25-22(27)14-15-26-23(28)18-6-2-3-7-19(18)24(26)29/h2-13H,14-15H2,1H3.
What are the key properties of 2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 445.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11847011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).