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

C18H19F3N2O2S — CID 122188538

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)26(24,25)22-12-5-13-23-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)23/h1-4,6-9,22H,5,10-13H2
InChIKeyCNLZRSHORPPOLF-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.75
Rot. Bonds5

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

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 122188538) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID122188538
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)26(24,25)22-12-5-13-23-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)23/h1-4,6-9,22H,5,10-13H2
InChIKeyCNLZRSHORPPOLF-UHFFFAOYSA-N
XLogP3.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide (CID 122188538) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)C(F)(F)F.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is CNLZRSHORPPOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c19-18(20,21)26(24,25)22-12-5-13-23-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)23/h1-4,6-9,22H,5,10-13H2.
What are the key properties of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 384.42 g/mol, XLogP of 3.75, 5 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]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 122188538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).