N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C17H17N3O4S — CID 12005293

IUPACN-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIInChI=1S/C17H17N3O4S/c1-20(11-12-5-3-2-4-6-12)25(23,24)13-7-8-14-15(9-13)19-17(22)10-16(21)18-14/h2-9H,10-11H2,1H3,(H,18,21)(H,19,22)
InChIKeyVWWMRZRJUNRJFW-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.79
Rot. Bonds4

About N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 12005293) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID12005293
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIInChI=1S/C17H17N3O4S/c1-20(11-12-5-3-2-4-6-12)25(23,24)13-7-8-14-15(9-13)19-17(22)10-16(21)18-14/h2-9H,10-11H2,1H3,(H,18,21)(H,19,22)
InChIKeyVWWMRZRJUNRJFW-UHFFFAOYSA-N
XLogP1.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
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 N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 12005293) is N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2.
What is the InChIKey of N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is VWWMRZRJUNRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-20(11-12-5-3-2-4-6-12)25(23,24)13-7-8-14-15(9-13)19-17(22)10-16(21)18-14/h2-9H,10-11H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 359.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 12005293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).