3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine

C23H22Cl3N3OS — CID 166592657

IUPAC3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine
SMILES[H]N=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl3N3OS/c24-18-9-8-17-7-6-16-4-1-2-5-22(16)29(23(17)14-18)13-3-12-28-31(27,30)19-10-11-20(25)21(26)15-19/h1-2,4-5,8-11,14-15H,3,6-7,12-13H2,(H2,27,28,30)
InChIKeyFVPFVMHRRBLBHU-UHFFFAOYSA-N
MW494.88 g/mol
LogP6.88
Rot. Bonds6

About 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine (PubChem CID 166592657) has the molecular formula C23H22Cl3N3OS and a molecular weight of 494.88 g/mol. Its IUPAC name is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine
PubChem CID166592657
Molecular FormulaC23H22Cl3N3OS
Molecular Weight494.88 g/mol
Exact Mass493.05
IUPAC Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine
SMILES[H]N=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl3N3OS/c24-18-9-8-17-7-6-16-4-1-2-5-22(16)29(23(17)14-18)13-3-12-28-31(27,30)19-10-11-20(25)21(26)15-19/h1-2,4-5,8-11,14-15H,3,6-7,12-13H2,(H2,27,28,30)
InChIKeyFVPFVMHRRBLBHU-UHFFFAOYSA-N
XLogP6.88
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.88
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine 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

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine
CID 166592688
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylsulfonylbenzenesulfonamide
CID 71259874
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine
CID 166592404
N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
CID 90308499
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 102077746
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 71259465
N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263406
acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
CID 167648273
(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid
CID 174189980
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide
CID 72548101
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide
CID 158973219
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 122188535

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine?
The IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine (CID 166592657) is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine.
What is the SMILES notation for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine?
The canonical SMILES for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine is [H]N=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine?
The InChIKey is FVPFVMHRRBLBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N3OS/c24-18-9-8-17-7-6-16-4-1-2-5-22(16)29(23(17)14-18)13-3-12-28-31(27,30)19-10-11-20(25)21(26)15-19/h1-2,4-5,8-11,14-15H,3,6-7,12-13H2,(H2,27,28,30).
What are the key properties of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine?
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine has a molecular weight of 494.88 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine is sourced from PubChem (CID 166592657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).