1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine

C11H16N2O2S — CID 127341592

IUPAC1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C11H16N2O2S/c1-12-8-5-9-13(16(2,14)15)11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyHWVNPDZXQSCRQM-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.29
Rot. Bonds1

About 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine

1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 127341592) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID127341592
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C11H16N2O2S/c1-12-8-5-9-13(16(2,14)15)11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyHWVNPDZXQSCRQM-UHFFFAOYSA-N
XLogP1.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-5-methylsulfonyl-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 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine (CID 127341592) is 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine is CN1CCCN(S(C)(=O)=O)c2ccccc21.
What is the InChIKey of 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is HWVNPDZXQSCRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-12-8-5-9-13(16(2,14)15)11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 240.33 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 127341592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).