(4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine

C15H24N2O2S — CID 97092607

IUPAC(4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine
SMILESC[C@@H]1CCN(C)c2ccccc2N1CCCS(C)(=O)=O
InChIInChI=1S/C15H24N2O2S/c1-13-9-11-16(2)14-7-4-5-8-15(14)17(13)10-6-12-20(3,18)19/h4-5,7-8,13H,6,9-12H2,1-3H3/t13-/m1/s1
InChIKeyAJAIFYGCXXJUGG-CYBMUJFWSA-N
MW296.44 g/mol
LogP2.16
Rot. Bonds4

About (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine

(4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 97092607) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name(4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID97092607
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name(4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine
SMILESC[C@@H]1CCN(C)c2ccccc2N1CCCS(C)(=O)=O
InChIInChI=1S/C15H24N2O2S/c1-13-9-11-16(2)14-7-4-5-8-15(14)17(13)10-6-12-20(3,18)19/h4-5,7-8,13H,6,9-12H2,1-3H3/t13-/m1/s1
InChIKeyAJAIFYGCXXJUGG-CYBMUJFWSA-N
XLogP2.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-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 (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine (CID 97092607) is (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine is C[C@@H]1CCN(C)c2ccccc2N1CCCS(C)(=O)=O.
What is the InChIKey of (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is AJAIFYGCXXJUGG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-13-9-11-16(2)14-7-4-5-8-15(14)17(13)10-6-12-20(3,18)19/h4-5,7-8,13H,6,9-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine?
(4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 296.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1,4-dimethyl-5-(3-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 97092607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).