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

C17H17N3O4S2 — CID 22516530

IUPAC3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1
InChIInChI=1S/C17H17N3O4S2/c1-10-16(21)18-14-7-6-13(9-15(14)19-17(10)22)26(23,24)20-11-4-3-5-12(8-11)25-2/h3-10,20H,1-2H3,(H,18,21)(H,19,22)
InChIKeyPZZKUEUDBMTRQB-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.74
Rot. Bonds4

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

3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 22516530) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID22516530
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1
InChIInChI=1S/C17H17N3O4S2/c1-10-16(21)18-14-7-6-13(9-15(14)19-17(10)22)26(23,24)20-11-4-3-5-12(8-11)25-2/h3-10,20H,1-2H3,(H,18,21)(H,19,22)
InChIKeyPZZKUEUDBMTRQB-UHFFFAOYSA-N
XLogP2.74
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of 3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 22516530) is 3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for 3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for 3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is CSc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1.
What is the InChIKey of 3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is PZZKUEUDBMTRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-10-16(21)18-14-7-6-13(9-15(14)19-17(10)22)26(23,24)20-11-4-3-5-12(8-11)25-2/h3-10,20H,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 391.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 22516530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).