[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate

C24H22N2O5S — CID 55530805

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C24H22N2O5S/c1-25-32(29,30)20-14-12-19(13-15-20)24(28)31-16-23(27)26-21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)26/h2-9,12-15,25H,10-11,16H2,1H3
InChIKeyJWLKRMXPYUOBGU-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.21
Rot. Bonds5

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate (PubChem CID 55530805) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
PubChem CID55530805
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C24H22N2O5S/c1-25-32(29,30)20-14-12-19(13-15-20)24(28)31-16-23(27)26-21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)26/h2-9,12-15,25H,10-11,16H2,1H3
InChIKeyJWLKRMXPYUOBGU-UHFFFAOYSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 46603055
2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-(methylsulfamoyl)benzoate
CID 55404127
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2116728
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 18202847
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 24653007
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531649
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 24653005
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2715336
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974671
(2-methoxyphenyl) 4-(methylsulfamoyl)benzoate
CID 51112542

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate (CID 55530805) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The InChIKey is JWLKRMXPYUOBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-25-32(29,30)20-14-12-19(13-15-20)24(28)31-16-23(27)26-21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)26/h2-9,12-15,25H,10-11,16H2,1H3.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate has a molecular weight of 450.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate is sourced from PubChem (CID 55530805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).