3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C19H21N3O4S — CID 22516525

IUPAC3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c(C)c1
InChIInChI=1S/C19H21N3O4S/c1-10-7-11(2)17(12(3)8-10)22-27(25,26)14-5-6-15-16(9-14)21-19(24)13(4)18(23)20-15/h5-9,13,22H,1-4H3,(H,20,23)(H,21,24)
InChIKeyGEDKBLASCAYRKL-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.94
Rot. Bonds3

About 3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 22516525) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound Name3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID22516525
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c(C)c1
InChIInChI=1S/C19H21N3O4S/c1-10-7-11(2)17(12(3)8-10)22-27(25,26)14-5-6-15-16(9-14)21-19(24)13(4)18(23)20-15/h5-9,13,22H,1-4H3,(H,20,23)(H,21,24)
InChIKeyGEDKBLASCAYRKL-UHFFFAOYSA-N
XLogP2.94
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of 3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 22516525) is 3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for 3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for 3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c(C)c1.
What is the InChIKey of 3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is GEDKBLASCAYRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-10-7-11(2)17(12(3)8-10)22-27(25,26)14-5-6-15-16(9-14)21-19(24)13(4)18(23)20-15/h5-9,13,22H,1-4H3,(H,20,23)(H,21,24).
What are the key properties of 3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 387.46 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 22516525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).