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

C18H19N3O5S — CID 46341343

IUPACN-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1
InChIInChI=1S/C18H19N3O5S/c1-3-26-13-6-4-12(5-7-13)21(2)27(24,25)14-8-9-15-16(10-14)20-18(23)11-17(22)19-15/h4-10H,3,11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyYOTOYWYPRWSZIY-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.19
Rot. Bonds5

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

N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 46341343) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID46341343
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1
InChIInChI=1S/C18H19N3O5S/c1-3-26-13-6-4-12(5-7-13)21(2)27(24,25)14-8-9-15-16(10-14)20-18(23)11-17(22)19-15/h4-10H,3,11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyYOTOYWYPRWSZIY-UHFFFAOYSA-N
XLogP2.19
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
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)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 46341346
N-(4-ethoxyphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99705183
N-(4-methoxyphenyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3239722
N-(4-ethoxyphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
CID 99705186
3-chloro-N-(4-ethoxyphenyl)-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812353
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 95969458
4-ethoxy-N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 99695461
N-(4-ethoxyphenyl)-N-methylpyridine-3-sulfonamide
CID 56794329
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate
CID 31112479
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-methyl-N-phenylacetamide
CID 55346376
4-acetyl-N-(4-ethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283610
(2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864532

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 46341343) is N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is CCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is YOTOYWYPRWSZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-3-26-13-6-4-12(5-7-13)21(2)27(24,25)14-8-9-15-16(10-14)20-18(23)11-17(22)19-15/h4-10H,3,11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 389.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 46341343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).