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

C24H22ClF3N2O3S — CID 71259465

IUPACN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H22ClF3N2O3S/c25-19-12-11-18-10-9-17-5-1-2-8-22(17)30(23(18)15-19)14-4-13-29-34(31,32)21-7-3-6-20(16-21)33-24(26,27)28/h1-3,5-8,11-12,15-16,29H,4,9-10,13-14H2
InChIKeyRXQCGHMNJMRHDI-UHFFFAOYSA-N
MW510.97 g/mol
LogP5.84
Rot. Bonds7

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

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71259465) 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]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID71259465
Molecular FormulaC24H22ClF3N2O3S
Molecular Weight510.97 g/mol
Exact Mass510.10
IUPAC NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H22ClF3N2O3S/c25-19-12-11-18-10-9-17-5-1-2-8-22(17)30(23(18)15-19)14-4-13-29-34(31,32)21-7-3-6-20(16-21)33-24(26,27)28/h1-3,5-8,11-12,15-16,29H,4,9-10,13-14H2
InChIKeyRXQCGHMNJMRHDI-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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Related Compounds

N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263406
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylsulfonylbenzenesulfonamide
CID 71259874
N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
CID 90308499
1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 158139956
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine
CID 166592688
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine
CID 166592657
N-(3-phenylpropyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31687969
1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol
CID 166592828
N-[3-(methylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119965033
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 102077746
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine
CID 166592404
N-[3-(3-methylpiperidin-1-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 47034075

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 71259465) is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RXQCGHMNJMRHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O3S/c25-19-12-11-18-10-9-17-5-1-2-8-22(17)30(23(18)15-19)14-4-13-29-34(31,32)21-7-3-6-20(16-21)33-24(26,27)28/h1-3,5-8,11-12,15-16,29H,4,9-10,13-14H2.
What are the key properties of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(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]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71259465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).