5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H18N2O3S — CID 56806254

IUPAC5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H18N2O3S/c1-14-6-8-15(9-7-14)11-13-24(22,23)20-12-10-18(21)19-16-4-2-3-5-17(16)20/h2-9,11,13H,10,12H2,1H3,(H,19,21)/b13-11+
InChIKeyRRNWAFUVCFBTJZ-ACCUITESSA-N
MW342.42 g/mol
LogP3.14
Rot. Bonds3

About 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 56806254) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID56806254
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H18N2O3S/c1-14-6-8-15(9-7-14)11-13-24(22,23)20-12-10-18(21)19-16-4-2-3-5-17(16)20/h2-9,11,13H,10,12H2,1H3,(H,19,21)/b13-11+
InChIKeyRRNWAFUVCFBTJZ-ACCUITESSA-N
XLogP3.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 56806254) is 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc(/C=C/S(=O)(=O)N2CCC(=O)Nc3ccccc32)cc1.
What is the InChIKey of 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is RRNWAFUVCFBTJZ-ACCUITESSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-14-6-8-15(9-7-14)11-13-24(22,23)20-12-10-18(21)19-16-4-2-3-5-17(16)20/h2-9,11,13H,10,12H2,1H3,(H,19,21)/b13-11+.
What are the key properties of 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 342.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 56806254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).