N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide

C23H23ClN2O2S — CID 71259195

IUPACN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccccc1
InChIInChI=1S/C23H23ClN2O2S/c24-20-14-13-19-12-11-18-7-4-5-10-22(18)26(23(19)17-20)16-6-15-25-29(27,28)21-8-2-1-3-9-21/h1-5,7-10,13-14,17,25H,6,11-12,15-16H2
InChIKeyCPHJKOLMCIMLLO-UHFFFAOYSA-N
MW426.97 g/mol
LogP4.95
Rot. Bonds6

About N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide (PubChem CID 71259195) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide
PubChem CID71259195
Molecular FormulaC23H23ClN2O2S
Molecular Weight426.97 g/mol
Exact Mass426.12
IUPAC NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccccc1
InChIInChI=1S/C23H23ClN2O2S/c24-20-14-13-19-12-11-18-7-4-5-10-22(18)26(23(19)17-20)16-6-15-25-29(27,28)21-8-2-1-3-9-21/h1-5,7-10,13-14,17,25H,6,11-12,15-16H2
InChIKeyCPHJKOLMCIMLLO-UHFFFAOYSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide (CID 71259195) is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccccc1.
What is the InChIKey of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
The InChIKey is CPHJKOLMCIMLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c24-20-14-13-19-12-11-18-7-4-5-10-22(18)26(23(19)17-20)16-6-15-25-29(27,28)21-8-2-1-3-9-21/h1-5,7-10,13-14,17,25H,6,11-12,15-16H2.
What are the key properties of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide?
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide has a molecular weight of 426.97 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 71259195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).