4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide

C29H32N4O5S — CID 3419602

IUPAC4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C29H32N4O5S/c1-3-32(4-2)39(37,38)23-13-11-22(12-14-23)27(34)31-18-15-30(16-19-31)17-20-33-28(35)24-9-5-7-21-8-6-10-25(26(21)24)29(33)36/h5-14H,3-4,15-20H2,1-2H3
InChIKeyXECUIAGKUXUSDE-UHFFFAOYSA-N
MW548.67 g/mol
LogP2.92
Rot. Bonds8

About 4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide

4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 3419602) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
PubChem CID3419602
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C29H32N4O5S/c1-3-32(4-2)39(37,38)23-13-11-22(12-14-23)27(34)31-18-15-30(16-19-31)17-20-33-28(35)24-9-5-7-21-8-6-10-25(26(21)24)29(33)36/h5-14H,3-4,15-20H2,1-2H3
InChIKeyXECUIAGKUXUSDE-UHFFFAOYSA-N
XLogP2.92
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide (CID 3419602) is 4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.
What is the InChIKey of 4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is XECUIAGKUXUSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-3-32(4-2)39(37,38)23-13-11-22(12-14-23)27(34)31-18-15-30(16-19-31)17-20-33-28(35)24-9-5-7-21-8-6-10-25(26(21)24)29(33)36/h5-14H,3-4,15-20H2,1-2H3.
What are the key properties of 4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 548.67 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 3419602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).