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

C18H19N3O4S — CID 12005447

IUPAC2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c(C)c1
InChIInChI=1S/C18H19N3O4S/c1-10-6-11(2)18(12(3)7-10)21-26(24,25)13-4-5-14-15(8-13)20-17(23)9-16(22)19-14/h4-8,21H,9H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyQXNLXBBDHHOENL-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.69
Rot. Bonds3

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

2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 12005447) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound Name2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID12005447
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c(C)c1
InChIInChI=1S/C18H19N3O4S/c1-10-6-11(2)18(12(3)7-10)21-26(24,25)13-4-5-14-15(8-13)20-17(23)9-16(22)19-14/h4-8,21H,9H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyQXNLXBBDHHOENL-UHFFFAOYSA-N
XLogP2.69
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.69
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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Related Compounds

N-(3-methylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16195467
N-(2,4-dimethylphenyl)-2-[7-(dimethylsulfamoyl)-4-ethyl-3-oxo-1,2-dihydroquinoxalin-2-yl]acetamide
CID 5141839
N-benzyl-N-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 12005293
N-(3,5-dimethylphenyl)-7-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
CID 16021622
N-(2-ethyl-6-methylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 16021626
N-(3,4-dimethylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16195477
2-(N-Methyl1,4-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamido)-N-(2,4,6-trimethylphenyl)acetamide
CID 20876067
2,4-dioxo-N-[3-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 20876167
N-(2,4-dimethylphenyl)-7-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
CID 20913989
3-methyl-7-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
CID 20969591
3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516479
N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516486

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of 2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 12005447) is 2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for 2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for 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)CC(=O)N3)c(C)c1.
What is the InChIKey of 2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is QXNLXBBDHHOENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-10-6-11(2)18(12(3)7-10)21-26(24,25)13-4-5-14-15(8-13)20-17(23)9-16(22)19-14/h4-8,21H,9H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 373.43 g/mol, XLogP of 2.69, 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-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 12005447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).