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

C24H23F3N2O2S — CID 71263402

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O2S/c25-24(26,27)20-12-14-21(15-13-20)32(30,31)28-16-5-17-29-22-8-3-1-6-18(22)10-11-19-7-2-4-9-23(19)29/h1-4,6-9,12-15,28H,5,10-11,16-17H2
InChIKeyXAWGOZHVPJJZKH-UHFFFAOYSA-N
MW460.52 g/mol
LogP5.31
Rot. Bonds6

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

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71263402) has the molecular formula C24H23F3N2O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71263402
Molecular FormulaC24H23F3N2O2S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O2S/c25-24(26,27)20-12-14-21(15-13-20)32(30,31)28-16-5-17-29-22-8-3-1-6-18(22)10-11-19-7-2-4-9-23(19)29/h1-4,6-9,12-15,28H,5,10-11,16-17H2
InChIKeyXAWGOZHVPJJZKH-UHFFFAOYSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Arylsulfonylpiperazine, 28
CID 44237029
4-[2-[[4-(Dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide
CID 4723880
N-{2-[(cyclohexylamino)methyl]phenyl}-4-methylbenzenesulfonamide
CID 1309591
N-[3-(4-phenyl-1,2,3,6-tetrahydropyridyl)propyl]-N-phenylbenzenesulphonamide
CID 15710745
N-{2-[ethyl(phenyl)amino]-2-phenylethyl}benzenesulfonamide
CID 16012675
N-{2-[4-(4-Fluorophenyl)piperazin-1-YL]-2-phenylethyl}-4-methylbenzene-1-sulfonamide
CID 23604910
N-benzyl-2-(phenethylamino)benzenesulfonamide
CID 44601980
N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45260628
N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide
CID 71602371
N-[[4-(diethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 71624056
N-{2-[methyl(phenyl)amino]-2-phenylethyl}benzenesulfonamide
CID 16012685
1-Methyl-5-[4-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 91911944

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 71263402) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XAWGOZHVPJJZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O2S/c25-24(26,27)20-12-14-21(15-13-20)32(30,31)28-16-5-17-29-22-8-3-1-6-18(22)10-11-19-7-2-4-9-23(19)29/h1-4,6-9,12-15,28H,5,10-11,16-17H2.
What are the key properties of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 460.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71263402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).