4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde

C20H24N2O3S — CID 86601726

IUPAC4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde
SMILESCN(C)C1(C)CNCCc2cc(S(=O)(=O)c3ccc(C=O)cc3)ccc21
InChIInChI=1S/C20H24N2O3S/c1-20(22(2)3)14-21-11-10-16-12-18(8-9-19(16)20)26(24,25)17-6-4-15(13-23)5-7-17/h4-9,12-13,21H,10-11,14H2,1-3H3
InChIKeyJWDQXMOMSSBWPT-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.25
Rot. Bonds4

About 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde

4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde (PubChem CID 86601726) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde.

Molecular Properties

Compound Name4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde
PubChem CID86601726
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde
SMILESCN(C)C1(C)CNCCc2cc(S(=O)(=O)c3ccc(C=O)cc3)ccc21
InChIInChI=1S/C20H24N2O3S/c1-20(22(2)3)14-21-11-10-16-12-18(8-9-19(16)20)26(24,25)17-6-4-15(13-23)5-7-17/h4-9,12-13,21H,10-11,14H2,1-3H3
InChIKeyJWDQXMOMSSBWPT-UHFFFAOYSA-N
XLogP2.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one
CID 95148904
N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide
CID 68957608
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 51150912
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 55950746
N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 86832950
N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide
CID 143289009
N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide
CID 143289036
(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine-8-carbaldehyde
CID 21309517
3-(Aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one
CID 22176414
3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide
CID 23509709
2-methyl-5-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide
CID 23509730
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine-8-carbaldehyde
CID 46239358

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde?
The IUPAC name of 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde (CID 86601726) is 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde.
What is the SMILES notation for 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde?
The canonical SMILES for 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde is CN(C)C1(C)CNCCc2cc(S(=O)(=O)c3ccc(C=O)cc3)ccc21.
What is the InChIKey of 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde?
The InChIKey is JWDQXMOMSSBWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-20(22(2)3)14-21-11-10-16-12-18(8-9-19(16)20)26(24,25)17-6-4-15(13-23)5-7-17/h4-9,12-13,21H,10-11,14H2,1-3H3.
What are the key properties of 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde?
4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde has a molecular weight of 372.49 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde is sourced from PubChem (CID 86601726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).