2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C16H12F3N3O4S — CID 20876208

IUPAC2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2N1
InChIInChI=1S/C16H12F3N3O4S/c17-16(18,19)9-1-3-10(4-2-9)22-27(25,26)11-5-6-12-13(7-11)21-15(24)8-14(23)20-12/h1-7,22H,8H2,(H,20,23)(H,21,24)
InChIKeyZVZZTFNFFOCKCI-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.79
Rot. Bonds3

About 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 20876208) has the molecular formula C16H12F3N3O4S and a molecular weight of 399.35 g/mol. Its IUPAC name is 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound Name2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID20876208
Molecular FormulaC16H12F3N3O4S
Molecular Weight399.35 g/mol
Exact Mass399.05
IUPAC Name2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2N1
InChIInChI=1S/C16H12F3N3O4S/c17-16(18,19)9-1-3-10(4-2-9)22-27(25,26)11-5-6-12-13(7-11)21-15(24)8-14(23)20-12/h1-7,22H,8H2,(H,20,23)(H,21,24)
InChIKeyZVZZTFNFFOCKCI-UHFFFAOYSA-N
XLogP2.79
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 20876208) is 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2N1.
What is the InChIKey of 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is ZVZZTFNFFOCKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S/c17-16(18,19)9-1-3-10(4-2-9)22-27(25,26)11-5-6-12-13(7-11)21-15(24)8-14(23)20-12/h1-7,22H,8H2,(H,20,23)(H,21,24).
What are the key properties of 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 399.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 20876208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).