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

C23H19ClN2O5S — CID 56658017

IUPAC6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Cl)ccc(c23)C(=O)N1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H19ClN2O5S/c24-20-9-8-19-21-17(20)2-1-3-18(21)22(27)26(23(19)28)14-15-4-6-16(7-5-15)32(29,30)25-10-12-31-13-11-25/h1-9H,10-14H2
InChIKeyCONRDYIJKBCZOD-UHFFFAOYSA-N
MW470.93 g/mol
LogP3.31
Rot. Bonds4

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

6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 56658017) has the molecular formula C23H19ClN2O5S and a molecular weight of 470.93 g/mol. Its IUPAC name is 6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID56658017
Molecular FormulaC23H19ClN2O5S
Molecular Weight470.93 g/mol
Exact Mass470.07
IUPAC Name6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Cl)ccc(c23)C(=O)N1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H19ClN2O5S/c24-20-9-8-19-21-17(20)2-1-3-18(21)22(27)26(23(19)28)14-15-4-6-16(7-5-15)32(29,30)25-10-12-31-13-11-25/h1-9H,10-14H2
InChIKeyCONRDYIJKBCZOD-UHFFFAOYSA-N
XLogP3.31
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione (CID 56658017) is 6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is CONRDYIJKBCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S/c24-20-9-8-19-21-17(20)2-1-3-18(21)22(27)26(23(19)28)14-15-4-6-16(7-5-15)32(29,30)25-10-12-31-13-11-25/h1-9H,10-14H2.
What are the key properties of 6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione?
6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 470.93 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 56658017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).