N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide

C26H27N3O4S — CID 177383356

IUPACN-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide
SMILESO=C1c2cccc3c(S(=O)(=O)NCc4ccccc4)ccc(c23)C(=O)N1CCN1CCCCC1
InChIInChI=1S/C26H27N3O4S/c30-25-21-11-7-10-20-23(34(32,33)27-18-19-8-3-1-4-9-19)13-12-22(24(20)21)26(31)29(25)17-16-28-14-5-2-6-15-28/h1,3-4,7-13,27H,2,5-6,14-18H2
InChIKeyPMLXUQJUBHIJLW-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.40
Rot. Bonds7

About N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide

N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide (PubChem CID 177383356) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide
PubChem CID177383356
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide
SMILESO=C1c2cccc3c(S(=O)(=O)NCc4ccccc4)ccc(c23)C(=O)N1CCN1CCCCC1
InChIInChI=1S/C26H27N3O4S/c30-25-21-11-7-10-20-23(34(32,33)27-18-19-8-3-1-4-9-19)13-12-22(24(20)21)26(31)29(25)17-16-28-14-5-2-6-15-28/h1,3-4,7-13,27H,2,5-6,14-18H2
InChIKeyPMLXUQJUBHIJLW-UHFFFAOYSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.40
H-Bond Donors ≤ 51
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 N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide?
The IUPAC name of N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide (CID 177383356) is N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide.
What is the SMILES notation for N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide?
The canonical SMILES for N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide is O=C1c2cccc3c(S(=O)(=O)NCc4ccccc4)ccc(c23)C(=O)N1CCN1CCCCC1.
What is the InChIKey of N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide?
The InChIKey is PMLXUQJUBHIJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c30-25-21-11-7-10-20-23(34(32,33)27-18-19-8-3-1-4-9-19)13-12-22(24(20)21)26(31)29(25)17-16-28-14-5-2-6-15-28/h1,3-4,7-13,27H,2,5-6,14-18H2.
What are the key properties of N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide?
N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide has a molecular weight of 477.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide is sourced from PubChem (CID 177383356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).