ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate

C20H20FN3O4S — CID 135503985

IUPACethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccccc1F
InChIInChI=1S/C20H20FN3O4S/c1-3-14-18(20(25)28-4-2)19(23-16-11-7-6-10-15(16)22-14)24-29(26,27)17-12-8-5-9-13(17)21/h5-12,22H,3-4H2,1-2H3,(H,23,24)
InChIKeyNUKKHFVVWVWLMN-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.68
Rot. Bonds5

About ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate

ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate (PubChem CID 135503985) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
PubChem CID135503985
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Nameethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccccc1F
InChIInChI=1S/C20H20FN3O4S/c1-3-14-18(20(25)28-4-2)19(23-16-11-7-6-10-15(16)22-14)24-29(26,27)17-12-8-5-9-13(17)21/h5-12,22H,3-4H2,1-2H3,(H,23,24)
InChIKeyNUKKHFVVWVWLMN-UHFFFAOYSA-N
XLogP3.68
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate (CID 135503985) is ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccccc1F.
What is the InChIKey of ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The InChIKey is NUKKHFVVWVWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-3-14-18(20(25)28-4-2)19(23-16-11-7-6-10-15(16)22-14)24-29(26,27)17-12-8-5-9-13(17)21/h5-12,22H,3-4H2,1-2H3,(H,23,24).
What are the key properties of ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 135503985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).