4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione

C27H31NO4S — CID 162656330

IUPAC4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
SMILESCCCCc1c2c(c(CCCC)c3c1C(=O)C=CC3=O)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C27H31NO4S/c1-4-6-8-20-22-16-28(33(31,32)19-12-10-18(3)11-13-19)17-23(22)21(9-7-5-2)27-25(30)15-14-24(29)26(20)27/h10-15H,4-9,16-17H2,1-3H3
InChIKeyZBXQDKFPKPAZAR-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.32
Rot. Bonds8

About 4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione

4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione (PubChem CID 162656330) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione.

Molecular Properties

Compound Name4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
PubChem CID162656330
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
SMILESCCCCc1c2c(c(CCCC)c3c1C(=O)C=CC3=O)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C27H31NO4S/c1-4-6-8-20-22-16-28(33(31,32)19-12-10-18(3)11-13-19)17-23(22)21(9-7-5-2)27-25(30)15-14-24(29)26(20)27/h10-15H,4-9,16-17H2,1-3H3
InChIKeyZBXQDKFPKPAZAR-UHFFFAOYSA-N
XLogP5.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione?
The IUPAC name of 4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione (CID 162656330) is 4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione.
What is the SMILES notation for 4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione?
The canonical SMILES for 4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione is CCCCc1c2c(c(CCCC)c3c1C(=O)C=CC3=O)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione?
The InChIKey is ZBXQDKFPKPAZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-4-6-8-20-22-16-28(33(31,32)19-12-10-18(3)11-13-19)17-23(22)21(9-7-5-2)27-25(30)15-14-24(29)26(20)27/h10-15H,4-9,16-17H2,1-3H3.
What are the key properties of 4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione?
4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione has a molecular weight of 465.62 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione is sourced from PubChem (CID 162656330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).