3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C11H16N2O2S — CID 107388774

IUPAC3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(S(C)(=O)=O)c2ccccc2CN1
InChIInChI=1S/C11H16N2O2S/c1-9-8-13(16(2,14)15)11-6-4-3-5-10(11)7-12-9/h3-6,9,12H,7-8H2,1-2H3
InChIKeySBUQRJMKENMKTQ-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.94
Rot. Bonds1

About 3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 107388774) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID107388774
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(S(C)(=O)=O)c2ccccc2CN1
InChIInChI=1S/C11H16N2O2S/c1-9-8-13(16(2,14)15)11-6-4-3-5-10(11)7-12-9/h3-6,9,12H,7-8H2,1-2H3
InChIKeySBUQRJMKENMKTQ-UHFFFAOYSA-N
XLogP0.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 107388774) is 3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1CN(S(C)(=O)=O)c2ccccc2CN1.
What is the InChIKey of 3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is SBUQRJMKENMKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-9-8-13(16(2,14)15)11-6-4-3-5-10(11)7-12-9/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 240.33 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 107388774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).