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

C24H23F3N2O3S — CID 122188424

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O3S/c25-24(26,27)32-20-12-14-21(15-13-20)33(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
InChIKeyWFLGWLPOHBGXCA-UHFFFAOYSA-N
MW476.52 g/mol
LogP5.19
Rot. Bonds7

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

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122188424) has the molecular formula C24H23F3N2O3S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID122188424
Molecular FormulaC24H23F3N2O3S
Molecular Weight476.52 g/mol
Exact Mass476.14
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O3S/c25-24(26,27)32-20-12-14-21(15-13-20)33(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
InChIKeyWFLGWLPOHBGXCA-UHFFFAOYSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 122188424) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WFLGWLPOHBGXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3S/c25-24(26,27)32-20-12-14-21(15-13-20)33(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-(trifluoromethoxy)benzenesulfonamide?
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 476.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122188424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).