2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide

C21H27N5O2S — CID 136666876

IUPAC2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC2(C1)NCc1ccccc1N/C2=N\Cc1ccccc1
InChIInChI=1S/C21H27N5O2S/c1-25(2)29(27,28)26-13-12-21(16-26)20(22-14-17-8-4-3-5-9-17)24-19-11-7-6-10-18(19)15-23-21/h3-11,23H,12-16H2,1-2H3,(H,22,24)
InChIKeyQXGAEWGYMIKSLM-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.05
Rot. Bonds4

About 2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide

2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide (PubChem CID 136666876) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide.

Molecular Properties

Compound Name2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide
PubChem CID136666876
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC2(C1)NCc1ccccc1N/C2=N\Cc1ccccc1
InChIInChI=1S/C21H27N5O2S/c1-25(2)29(27,28)26-13-12-21(16-26)20(22-14-17-8-4-3-5-9-17)24-19-11-7-6-10-18(19)15-23-21/h3-11,23H,12-16H2,1-2H3,(H,22,24)
InChIKeyQXGAEWGYMIKSLM-UHFFFAOYSA-N
XLogP2.05
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-benzylimino-N,N-dimethylspiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-sulfonamide
CID 136872896
(3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine
CID 136872947
3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 136666855
(5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136872922
11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine
CID 136732292
3-benzyliminospiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-amine;ethane
CID 145079364
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone
CID 136873017
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide
CID 175652197
N-benzylspiro[1,4-dihydroquinoline-3,3'-8-azabicyclo[3.2.1]octane]-2-imine
CID 158769067
(3R)-N,N-dimethyl-2-oxospiro[1H-indole-3,3'-piperidine]-1'-sulfonamide
CID 95707296
11-benzyl-N,N-dimethyl-8,11-diazatricyclo[4.3.3.01,6]dodecane-8-sulfonamide
CID 155962702
(2'S,3S)-N,N-dimethyl-2-oxo-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-sulfonamide
CID 166614292

Frequently Asked Questions

What is the IUPAC name of 2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide?
The IUPAC name of 2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide (CID 136666876) is 2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide.
What is the SMILES notation for 2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide?
The canonical SMILES for 2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide is CN(C)S(=O)(=O)N1CCC2(C1)NCc1ccccc1N/C2=N\Cc1ccccc1.
What is the InChIKey of 2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide?
The InChIKey is QXGAEWGYMIKSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-25(2)29(27,28)26-13-12-21(16-26)20(22-14-17-8-4-3-5-9-17)24-19-11-7-6-10-18(19)15-23-21/h3-11,23H,12-16H2,1-2H3,(H,22,24).
What are the key properties of 2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide?
2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide has a molecular weight of 413.55 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylimino-N,N-dimethylspiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-sulfonamide is sourced from PubChem (CID 136666876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).