N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide

C23H23N3O4S — CID 177383345

IUPACN-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
SMILESCN(C)CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C23H23N3O4S/c1-25(2)13-14-26-22(27)18-10-6-9-17-20(12-11-19(21(17)18)23(26)28)31(29,30)24-15-16-7-4-3-5-8-16/h3-12,24H,13-15H2,1-2H3
InChIKeyGIGBAUGHSMLVHU-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.48
Rot. Bonds7

About N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide

N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide (PubChem CID 177383345) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
PubChem CID177383345
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
SMILESCN(C)CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C23H23N3O4S/c1-25(2)13-14-26-22(27)18-10-6-9-17-20(12-11-19(21(17)18)23(26)28)31(29,30)24-15-16-7-4-3-5-8-16/h3-12,24H,13-15H2,1-2H3
InChIKeyGIGBAUGHSMLVHU-UHFFFAOYSA-N
XLogP2.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.48
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-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
The IUPAC name of N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide (CID 177383345) is N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide.
What is the SMILES notation for N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
The canonical SMILES for N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide is CN(C)CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccccc4)ccc(c23)C1=O.
What is the InChIKey of N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
The InChIKey is GIGBAUGHSMLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-25(2)13-14-26-22(27)18-10-6-9-17-20(12-11-19(21(17)18)23(26)28)31(29,30)24-15-16-7-4-3-5-8-16/h3-12,24H,13-15H2,1-2H3.
What are the key properties of N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide has a molecular weight of 437.52 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide is sourced from PubChem (CID 177383345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).