3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C19H19N3O4S — CID 22516479

IUPAC3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2
InChIInChI=1S/C19H19N3O4S/c1-3-11-22(14-7-5-4-6-8-14)27(25,26)15-9-10-16-17(12-15)21-19(24)13(2)18(23)20-16/h3-10,12-13H,1,11H2,2H3,(H,20,23)(H,21,24)
InChIKeyKUMWXDFBTSWIKB-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.59
Rot. Bonds5

About 3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 22516479) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound Name3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID22516479
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2
InChIInChI=1S/C19H19N3O4S/c1-3-11-22(14-7-5-4-6-8-14)27(25,26)15-9-10-16-17(12-15)21-19(24)13(2)18(23)20-16/h3-10,12-13H,1,11H2,2H3,(H,20,23)(H,21,24)
InChIKeyKUMWXDFBTSWIKB-UHFFFAOYSA-N
XLogP2.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of 3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 22516479) is 3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for 3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for 3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2.
What is the InChIKey of 3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is KUMWXDFBTSWIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-11-22(14-7-5-4-6-8-14)27(25,26)15-9-10-16-17(12-15)21-19(24)13(2)18(23)20-16/h3-10,12-13H,1,11H2,2H3,(H,20,23)(H,21,24).
What are the key properties of 3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 385.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 22516479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).