2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione

C20H14N2O4S — CID 44593010

IUPAC2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione
SMILESNc1ccc(S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C20H14N2O4S/c21-13-5-9-15(10-6-13)27(25,26)16-11-7-14(8-12-16)22-19(23)17-3-1-2-4-18(17)20(22)24/h1-12H,21H2
InChIKeyVQCKKPRRCMHEMH-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.90
Rot. Bonds3

About 2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione

2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione (PubChem CID 44593010) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione
PubChem CID44593010
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione
SMILESNc1ccc(S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C20H14N2O4S/c21-13-5-9-15(10-6-13)27(25,26)16-11-7-14(8-12-16)22-19(23)17-3-1-2-4-18(17)20(22)24/h1-12H,21H2
InChIKeyVQCKKPRRCMHEMH-UHFFFAOYSA-N
XLogP2.90
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione (CID 44593010) is 2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione is Nc1ccc(S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione?
The InChIKey is VQCKKPRRCMHEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c21-13-5-9-15(10-6-13)27(25,26)16-11-7-14(8-12-16)22-19(23)17-3-1-2-4-18(17)20(22)24/h1-12H,21H2.
What are the key properties of 2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione?
2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione has a molecular weight of 378.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenyl)sulfonylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 44593010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).