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

C17H17N3O4S — CID 12005292

IUPACN-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIInChI=1S/C17H17N3O4S/c1-2-11-5-3-4-6-13(11)20-25(23,24)12-7-8-14-15(9-12)19-17(22)10-16(21)18-14/h3-9,20H,2,10H2,1H3,(H,18,21)(H,19,22)
InChIKeyGHGUCZXBJJKPPW-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.33
Rot. Bonds4

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

N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 12005292) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID12005292
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIInChI=1S/C17H17N3O4S/c1-2-11-5-3-4-6-13(11)20-25(23,24)12-7-8-14-15(9-12)19-17(22)10-16(21)18-14/h3-9,20H,2,10H2,1H3,(H,18,21)(H,19,22)
InChIKeyGHGUCZXBJJKPPW-UHFFFAOYSA-N
XLogP2.33
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.33
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 N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 12005292) is N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2.
What is the InChIKey of N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is GHGUCZXBJJKPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-2-11-5-3-4-6-13(11)20-25(23,24)12-7-8-14-15(9-12)19-17(22)10-16(21)18-14/h3-9,20H,2,10H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 359.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 12005292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).