N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C18H19N3O5S — CID 46341346

IUPACN-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1
InChIInChI=1S/C18H19N3O5S/c1-2-26-13-5-3-12(4-6-13)11-19-27(24,25)14-7-8-15-16(9-14)21-18(23)10-17(22)20-15/h3-9,19H,2,10-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyKINGOGYTHKIZAO-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.84
Rot. Bonds6

About N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 46341346) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID46341346
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1
InChIInChI=1S/C18H19N3O5S/c1-2-26-13-5-3-12(4-6-13)11-19-27(24,25)14-7-8-15-16(9-14)21-18(23)10-17(22)20-15/h3-9,19H,2,10-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyKINGOGYTHKIZAO-UHFFFAOYSA-N
XLogP1.84
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.84
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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Related Compounds

N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 46341343
N-[(4-aminophenyl)methyl]-4-ethoxybenzenesulfonamide
CID 39439996
N-[(4-ethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 95970982
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-[(4-ethoxyphenyl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 110780913
N-[(3,4-diethoxyphenyl)methyl]-4-ethoxybenzenesulfonamide
CID 22206196
N-[(4-ethoxyphenyl)methyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 53285290
4-ethoxy-N-[(4-ethoxy-3-methylphenyl)methyl]benzenesulfonamide
CID 110781958
3-acetyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 110780917
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 33040103
N-[2-(4-ethoxyphenoxy)phenyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 18197732
4-ethoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54895795

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 46341346) is N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is KINGOGYTHKIZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-2-26-13-5-3-12(4-6-13)11-19-27(24,25)14-7-8-15-16(9-14)21-18(23)10-17(22)20-15/h3-9,19H,2,10-11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 389.43 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 46341346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).