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

C21H20Cl3N3OS2 — CID 166592404

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

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine (PubChem CID 166592404) has the molecular formula C21H20Cl3N3OS2 and a molecular weight of 500.90 g/mol. Its IUPAC name is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine
• PubChem CID: 166592404
• Molecular Formula: C21H20Cl3N3OS2
• Molecular Weight: 500.90 g/mol
• Exact Mass: 499.01
• IUPAC Name: 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine
• SMILES: [H]N=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1cc(Cl)sc1Cl
• InChI: InChI=1S/C21H20Cl3N3OS2/c22-16-9-8-15-7-6-14-4-1-2-5-17(14)27(18(15)12-16)11-3-10-26-30(25,28)19-13-20(23)29-21(19)24/h1-2,4-5,8-9,12-13H,3,6-7,10-11H2,(H2,25,26,28)
• InChIKey: MBJHUTJDAPGKIR-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 56.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.90
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine?

The IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine (CID 166592404) is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine.

What is the SMILES notation for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine?

The canonical SMILES for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine is [H]N=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1cc(Cl)sc1Cl.

What is the InChIKey of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine?

The InChIKey is MBJHUTJDAPGKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3OS2/c22-16-9-8-15-7-6-14-4-1-2-5-17(14)27(18(15)12-16)11-3-10-26-30(25,28)19-13-20(23)29-21(19)24/h1-2,4-5,8-9,12-13H,3,6-7,10-11H2,(H2,25,26,28).

What are the key properties of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine?

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine has a molecular weight of 500.90 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine is sourced from PubChem (CID 166592404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).