2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine

C21H26N2O2S — CID 3040672

IUPAC2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine
SMILESCCS(=O)(=O)c1ccc2c(c1)C(CCN(C)C)=Cc1ccccc1N2C
InChIInChI=1S/C21H26N2O2S/c1-5-26(24,25)18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4/h6-11,14-15H,5,12-13H2,1-4H3
InChIKeyTVDXPQBSTKFKHT-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.05
Rot. Bonds5

About 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine

2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine (PubChem CID 3040672) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine
PubChem CID3040672
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine
SMILESCCS(=O)(=O)c1ccc2c(c1)C(CCN(C)C)=Cc1ccccc1N2C
InChIInChI=1S/C21H26N2O2S/c1-5-26(24,25)18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4/h6-11,14-15H,5,12-13H2,1-4H3
InChIKeyTVDXPQBSTKFKHT-UHFFFAOYSA-N
XLogP4.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine 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-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine (CID 3040672) is 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine is CCS(=O)(=O)c1ccc2c(c1)C(CCN(C)C)=Cc1ccccc1N2C.
What is the InChIKey of 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine?
The InChIKey is TVDXPQBSTKFKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-5-26(24,25)18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4/h6-11,14-15H,5,12-13H2,1-4H3.
What are the key properties of 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine?
2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine has a molecular weight of 370.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 3040672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).