N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide

C20H23F3N2O3S — CID 122188524

IUPACN-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O3S/c21-20(22,23)28-17-9-11-18(12-10-17)29(26,27)24-13-5-15-25-14-4-3-7-16-6-1-2-8-19(16)25/h1-2,6,8-12,24H,3-5,7,13-15H2
InChIKeyFXSOQULDBWXDEP-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.10
Rot. Bonds7

About N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122188524) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID122188524
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC NameN-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O3S/c21-20(22,23)28-17-9-11-18(12-10-17)29(26,27)24-13-5-15-25-14-4-3-7-16-6-1-2-8-19(16)25/h1-2,6,8-12,24H,3-5,7,13-15H2
InChIKeyFXSOQULDBWXDEP-UHFFFAOYSA-N
XLogP4.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)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-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 122188524) is N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCCN1CCCCc2ccccc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FXSOQULDBWXDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c21-20(22,23)28-17-9-11-18(12-10-17)29(26,27)24-13-5-15-25-14-4-3-7-16-6-1-2-8-19(16)25/h1-2,6,8-12,24H,3-5,7,13-15H2.
What are the key properties of N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 428.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122188524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).