2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C12H16N2O3S — CID 113416706

IUPAC2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC1Nc2cccc(S(C)(=O)=O)c2NC(=O)C1C
InChIInChI=1S/C12H16N2O3S/c1-7-8(2)13-9-5-4-6-10(18(3,16)17)11(9)14-12(7)15/h4-8,13H,1-3H3,(H,14,15)
InChIKeyHQDUNJNKIJOKIT-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.48
Rot. Bonds1

About 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 113416706) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID113416706
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC1Nc2cccc(S(C)(=O)=O)c2NC(=O)C1C
InChIInChI=1S/C12H16N2O3S/c1-7-8(2)13-9-5-4-6-10(18(3,16)17)11(9)14-12(7)15/h4-8,13H,1-3H3,(H,14,15)
InChIKeyHQDUNJNKIJOKIT-UHFFFAOYSA-N
XLogP1.48
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-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 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 113416706) is 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is CC1Nc2cccc(S(C)(=O)=O)c2NC(=O)C1C.
What is the InChIKey of 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is HQDUNJNKIJOKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7-8(2)13-9-5-4-6-10(18(3,16)17)11(9)14-12(7)15/h4-8,13H,1-3H3,(H,14,15).
What are the key properties of 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 268.34 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 113416706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).