6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione

C24H21ClN2O4S — CID 56675276

IUPAC6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H21ClN2O4S/c25-21-11-10-20-22-18(21)4-3-5-19(22)23(28)27(24(20)29)15-12-16-6-8-17(9-7-16)32(30,31)26-13-1-2-14-26/h3-11H,1-2,12-15H2
InChIKeyAPVDIQOCRJCGJF-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.12
Rot. Bonds5

About 6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione

6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 56675276) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID56675276
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H21ClN2O4S/c25-21-11-10-20-22-18(21)4-3-5-19(22)23(28)27(24(20)29)15-12-16-6-8-17(9-7-16)32(30,31)26-13-1-2-14-26/h3-11H,1-2,12-15H2
InChIKeyAPVDIQOCRJCGJF-UHFFFAOYSA-N
XLogP4.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione (CID 56675276) is 6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is APVDIQOCRJCGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c25-21-11-10-20-22-18(21)4-3-5-19(22)23(28)27(24(20)29)15-12-16-6-8-17(9-7-16)32(30,31)26-13-1-2-14-26/h3-11H,1-2,12-15H2.
What are the key properties of 6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione?
6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 468.96 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 56675276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).