N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide

C24H22ClF3N2O2S — CID 71259880

IUPACN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3N2O2S/c25-20-11-8-18-7-6-17-4-1-2-5-22(17)30(23(18)16-20)15-3-14-29-33(31,32)21-12-9-19(10-13-21)24(26,27)28/h1-2,4-5,8-13,16,29H,3,6-7,14-15H2
InChIKeyIIFDGYVDTSTWRU-UHFFFAOYSA-N
MW494.97 g/mol
LogP5.96
Rot. Bonds6

About N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71259880) has the molecular formula C24H22ClF3N2O2S and a molecular weight of 494.97 g/mol. Its IUPAC name is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71259880
Molecular FormulaC24H22ClF3N2O2S
Molecular Weight494.97 g/mol
Exact Mass494.10
IUPAC NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3N2O2S/c25-20-11-8-18-7-6-17-4-1-2-5-22(17)30(23(18)16-20)15-3-14-29-33(31,32)21-12-9-19(10-13-21)24(26,27)28/h1-2,4-5,8-13,16,29H,3,6-7,14-15H2
InChIKeyIIFDGYVDTSTWRU-UHFFFAOYSA-N
XLogP5.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 55.96
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]-4-(trifluoromethyl)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]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 71259880) is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IIFDGYVDTSTWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O2S/c25-20-11-8-18-7-6-17-4-1-2-5-22(17)30(23(18)16-20)15-3-14-29-33(31,32)21-12-9-19(10-13-21)24(26,27)28/h1-2,4-5,8-13,16,29H,3,6-7,14-15H2.
What are the key properties of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 494.97 g/mol, XLogP of 5.96, 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]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71259880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).