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

C21H27ClN2O2S — CID 3040671

IUPAC2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride
SMILESCCS(=O)(=O)c1ccc2c(c1)C(CCN(C)C)=Cc1ccccc1N2C.Cl
InChIInChI=1S/C21H26N2O2S.ClH/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;1H
InChIKeyCWOPXLFGNDLPLZ-UHFFFAOYSA-N
MW406.98 g/mol
LogP4.48
Rot. Bonds5

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

2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride (PubChem CID 3040671) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride
PubChem CID3040671
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride
SMILESCCS(=O)(=O)c1ccc2c(c1)C(CCN(C)C)=Cc1ccccc1N2C.Cl
InChIInChI=1S/C21H26N2O2S.ClH/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;1H
InChIKeyCWOPXLFGNDLPLZ-UHFFFAOYSA-N
XLogP4.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride (CID 3040671) is 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride is CCS(=O)(=O)c1ccc2c(c1)C(CCN(C)C)=Cc1ccccc1N2C.Cl.
What is the InChIKey of 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride?
The InChIKey is CWOPXLFGNDLPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.ClH/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;1H.
What are the key properties of 2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride?
2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 4.48, 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;hydrochloride is sourced from PubChem (CID 3040671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).