4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide

C24H24Cl2N2O2S — CID 122188421

IUPAC4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)cc1
InChIInChI=1S/C24H24Cl2N2O2S/c25-20-11-13-22(14-12-20)31(29,30)27-15-3-4-16-28-23-6-2-1-5-18(23)7-8-19-9-10-21(26)17-24(19)28/h1-2,5-6,9-14,17,27H,3-4,7-8,15-16H2
InChIKeyGOWITPNPWJBQNA-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.99
Rot. Bonds7

About 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide

4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide (PubChem CID 122188421) has the molecular formula C24H24Cl2N2O2S and a molecular weight of 475.44 g/mol. Its IUPAC name is 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide
PubChem CID122188421
Molecular FormulaC24H24Cl2N2O2S
Molecular Weight475.44 g/mol
Exact Mass474.09
IUPAC Name4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)cc1
InChIInChI=1S/C24H24Cl2N2O2S/c25-20-11-13-22(14-12-20)31(29,30)27-15-3-4-16-28-23-6-2-1-5-18(23)7-8-19-9-10-21(26)17-24(19)28/h1-2,5-6,9-14,17,27H,3-4,7-8,15-16H2
InChIKeyGOWITPNPWJBQNA-UHFFFAOYSA-N
XLogP5.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]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 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide (CID 122188421) is 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide is O=S(=O)(NCCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide?
The InChIKey is GOWITPNPWJBQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O2S/c25-20-11-13-22(14-12-20)31(29,30)27-15-3-4-16-28-23-6-2-1-5-18(23)7-8-19-9-10-21(26)17-24(19)28/h1-2,5-6,9-14,17,27H,3-4,7-8,15-16H2.
What are the key properties of 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide?
4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide has a molecular weight of 475.44 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 122188421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).