4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C25H16F3N3O4S — CID 162609914

IUPAC4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESNc1cc2c3c(cccc3c1)C(=O)N(c1ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc1)C2=O
InChIInChI=1S/C25H16F3N3O4S/c26-25(27,28)15-4-6-17(7-5-15)30-36(34,35)19-10-8-18(9-11-19)31-23(32)20-3-1-2-14-12-16(29)13-21(22(14)20)24(31)33/h1-13,30H,29H2
InChIKeySPFMRJJXRAADJJ-UHFFFAOYSA-N
MW511.48 g/mol
LogP5.04
Rot. Bonds4

About 4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 162609914) has the molecular formula C25H16F3N3O4S and a molecular weight of 511.48 g/mol. Its IUPAC name is 4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID162609914
Molecular FormulaC25H16F3N3O4S
Molecular Weight511.48 g/mol
Exact Mass511.08
IUPAC Name4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESNc1cc2c3c(cccc3c1)C(=O)N(c1ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc1)C2=O
InChIInChI=1S/C25H16F3N3O4S/c26-25(27,28)15-4-6-17(7-5-15)30-36(34,35)19-10-8-18(9-11-19)31-23(32)20-3-1-2-14-12-16(29)13-21(22(14)20)24(31)33/h1-13,30H,29H2
InChIKeySPFMRJJXRAADJJ-UHFFFAOYSA-N
XLogP5.04
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 162609914) is 4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is Nc1cc2c3c(cccc3c1)C(=O)N(c1ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc1)C2=O.
What is the InChIKey of 4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is SPFMRJJXRAADJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O4S/c26-25(27,28)15-4-6-17(7-5-15)30-36(34,35)19-10-8-18(9-11-19)31-23(32)20-3-1-2-14-12-16(29)13-21(22(14)20)24(31)33/h1-13,30H,29H2.
What are the key properties of 4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 511.48 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 162609914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).