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

C24H22ClF3N2O3S — CID 71263422

IUPACN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H22ClF3N2O3S/c25-19-13-12-18-11-10-17-6-1-2-7-20(17)30(21(18)16-19)15-5-14-29-34(31,32)23-9-4-3-8-22(23)33-24(26,27)28/h1-4,6-9,12-13,16,29H,5,10-11,14-15H2
InChIKeyAHQVOBDVAQZYRL-UHFFFAOYSA-N
MW510.97 g/mol
LogP5.84
Rot. Bonds7

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

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71263422) has the molecular formula C24H22ClF3N2O3S and a molecular weight of 510.97 g/mol. Its IUPAC name is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID71263422
Molecular FormulaC24H22ClF3N2O3S
Molecular Weight510.97 g/mol
Exact Mass510.10
IUPAC NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H22ClF3N2O3S/c25-19-13-12-18-11-10-17-6-1-2-7-20(17)30(21(18)16-19)15-5-14-29-34(31,32)23-9-4-3-8-22(23)33-24(26,27)28/h1-4,6-9,12-13,16,29H,5,10-11,14-15H2
InChIKeyAHQVOBDVAQZYRL-UHFFFAOYSA-N
XLogP5.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 55.84
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-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 71263422) is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is AHQVOBDVAQZYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O3S/c25-19-13-12-18-11-10-17-6-1-2-7-20(17)30(21(18)16-19)15-5-14-29-34(31,32)23-9-4-3-8-22(23)33-24(26,27)28/h1-4,6-9,12-13,16,29H,5,10-11,14-15H2.
What are the key properties of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 510.97 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71263422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).