1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C14H22N2O2S — CID 106733427

IUPAC1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCS(=O)(=O)CCN1CC(C)NCc2ccccc21
InChIInChI=1S/C14H22N2O2S/c1-3-19(17,18)9-8-16-11-12(2)15-10-13-6-4-5-7-14(13)16/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyKQNOARUDEKPXAE-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.42
Rot. Bonds4

About 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 106733427) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID106733427
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCS(=O)(=O)CCN1CC(C)NCc2ccccc21
InChIInChI=1S/C14H22N2O2S/c1-3-19(17,18)9-8-16-11-12(2)15-10-13-6-4-5-7-14(13)16/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyKQNOARUDEKPXAE-UHFFFAOYSA-N
XLogP1.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine 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 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 106733427) is 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCS(=O)(=O)CCN1CC(C)NCc2ccccc21.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is KQNOARUDEKPXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-19(17,18)9-8-16-11-12(2)15-10-13-6-4-5-7-14(13)16/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 282.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 106733427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).