2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C28H26N2O5S — CID 5199624

IUPAC2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C(=O)C2(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H26N2O5S/c31-25-22-10-4-6-20-7-5-11-23(24(20)22)26(32)30(25)18-19-12-16-29(17-13-19)27(33)28(14-15-28)36(34,35)21-8-2-1-3-9-21/h1-11,19H,12-18H2
InChIKeyQCLLJGZRKXSNIO-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.68
Rot. Bonds5

About 2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 5199624) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID5199624
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C(=O)C2(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H26N2O5S/c31-25-22-10-4-6-20-7-5-11-23(24(20)22)26(32)30(25)18-19-12-16-29(17-13-19)27(33)28(14-15-28)36(34,35)21-8-2-1-3-9-21/h1-11,19H,12-18H2
InChIKeyQCLLJGZRKXSNIO-UHFFFAOYSA-N
XLogP3.68
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.68
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 2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 5199624) is 2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C(=O)C2(S(=O)(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is QCLLJGZRKXSNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c31-25-22-10-4-6-20-7-5-11-23(24(20)22)26(32)30(25)18-19-12-16-29(17-13-19)27(33)28(14-15-28)36(34,35)21-8-2-1-3-9-21/h1-11,19H,12-18H2.
What are the key properties of 2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 502.59 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(benzenesulfonyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 5199624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).