N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide

C25H27N3O4S — CID 165162785

IUPACN-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C25H27N3O4S/c1-3-27(4-2)17-7-16-26-33(31,32)20-14-12-19(13-15-20)28-24(29)21-10-5-8-18-9-6-11-22(23(18)21)25(28)30/h5-6,8-15,26H,3-4,7,16-17H2,1-2H3
InChIKeyAUNXHESNIUBMDH-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.65
Rot. Bonds9

About N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide

N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide (PubChem CID 165162785) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide
PubChem CID165162785
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C25H27N3O4S/c1-3-27(4-2)17-7-16-26-33(31,32)20-14-12-19(13-15-20)28-24(29)21-10-5-8-18-9-6-11-22(23(18)21)25(28)30/h5-6,8-15,26H,3-4,7,16-17H2,1-2H3
InChIKeyAUNXHESNIUBMDH-UHFFFAOYSA-N
XLogP3.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide (CID 165162785) is N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide is CCN(CC)CCCNS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide?
The InChIKey is AUNXHESNIUBMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-3-27(4-2)17-7-16-26-33(31,32)20-14-12-19(13-15-20)28-24(29)21-10-5-8-18-9-6-11-22(23(18)21)25(28)30/h5-6,8-15,26H,3-4,7,16-17H2,1-2H3.
What are the key properties of N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide?
N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide is sourced from PubChem (CID 165162785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).