ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate

C19H16F3N3O4S — CID 135973834

IUPACethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2NC1=NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C19H16F3N3O4S/c1-3-29-19(26)15-10(2)23-12-6-4-5-7-13(12)24-18(15)25-30(27,28)14-9-8-11(20)16(21)17(14)22/h4-9,23H,3H2,1-2H3,(H,24,25)
InChIKeyZNYDYLADEXIRLW-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.57
Rot. Bonds4

About ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate

ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate (PubChem CID 135973834) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
PubChem CID135973834
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Nameethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2NC1=NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C19H16F3N3O4S/c1-3-29-19(26)15-10(2)23-12-6-4-5-7-13(12)24-18(15)25-30(27,28)14-9-8-11(20)16(21)17(14)22/h4-9,23H,3H2,1-2H3,(H,24,25)
InChIKeyZNYDYLADEXIRLW-UHFFFAOYSA-N
XLogP3.57
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-4-ethyl-2-(2-fluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
CID 135503985
3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid
CID 136577221
ethyl 3-methyl-1,4-dihydroquinoxaline-2-carboxylate
CID 71194784
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 52532677
ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate
CID 11392020
ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate
CID 47065048
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 4-hydroxy-2-methyl-1,4-dihydroquinoline-3-carboxylate
CID 140989258
ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006020

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate (CID 135973834) is ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2NC1=NS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The InChIKey is ZNYDYLADEXIRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-3-29-19(26)15-10(2)23-12-6-4-5-7-13(12)24-18(15)25-30(27,28)14-9-8-11(20)16(21)17(14)22/h4-9,23H,3H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate has a molecular weight of 439.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(2,3,4-trifluorophenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 135973834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).