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

C25H19Cl2N3O4S — CID 11846687

IUPAC2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2c(CCCN3C(=O)c4ccccc4C3=O)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C25H19Cl2N3O4S/c1-15-8-10-16(11-9-15)35(33,34)30-22-14-20(27)19(26)13-21(22)28-23(30)7-4-12-29-24(31)17-5-2-3-6-18(17)25(29)32/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3
InChIKeyZEIOBXRWRIJHMR-UHFFFAOYSA-N
MW528.42 g/mol
LogP5.12
Rot. Bonds6

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

2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione (PubChem CID 11846687) has the molecular formula C25H19Cl2N3O4S and a molecular weight of 528.42 g/mol. Its IUPAC name is 2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione
PubChem CID11846687
Molecular FormulaC25H19Cl2N3O4S
Molecular Weight528.42 g/mol
Exact Mass527.05
IUPAC Name2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2c(CCCN3C(=O)c4ccccc4C3=O)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C25H19Cl2N3O4S/c1-15-8-10-16(11-9-15)35(33,34)30-22-14-20(27)19(26)13-21(22)28-23(30)7-4-12-29-24(31)17-5-2-3-6-18(17)25(29)32/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3
InChIKeyZEIOBXRWRIJHMR-UHFFFAOYSA-N
XLogP5.12
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 55.12
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-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione (CID 11846687) is 2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)n2c(CCCN3C(=O)c4ccccc4C3=O)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is ZEIOBXRWRIJHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4S/c1-15-8-10-16(11-9-15)35(33,34)30-22-14-20(27)19(26)13-21(22)28-23(30)7-4-12-29-24(31)17-5-2-3-6-18(17)25(29)32/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3.
What are the key properties of 2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione?
2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 528.42 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 11846687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).