N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide

C24H22ClF3N2O3S — CID 71263344

IUPACN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3N2O3S/c25-19-9-8-18-7-6-17-4-1-2-5-22(17)30(23(18)16-19)15-3-14-29-34(31,32)21-12-10-20(11-13-21)33-24(26,27)28/h1-2,4-5,8-13,16,29H,3,6-7,14-15H2
InChIKeyQYOJMNDDVVEPFN-UHFFFAOYSA-N
MW510.97 g/mol
LogP5.84
Rot. Bonds7

About N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71263344) 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]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71263344
Molecular FormulaC24H22ClF3N2O3S
Molecular Weight510.97 g/mol
Exact Mass510.10
IUPAC NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3N2O3S/c25-19-9-8-18-7-6-17-4-1-2-5-22(17)30(23(18)16-19)15-3-14-29-34(31,32)21-12-10-20(11-13-21)33-24(26,27)28/h1-2,4-5,8-13,16,29H,3,6-7,14-15H2
InChIKeyQYOJMNDDVVEPFN-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'}

Analyze N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

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Related Compounds

KN-93
CID 5312122
(R)-N-(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-hydroxypropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71263372
N-(5-Chloro-2-methylphenyl)-2-[N-(2-phenylethyl)4-methoxybenzenesulfonamido]acetamide
CID 1359956
N-(2-(((3-(4-Chlorophenyl)-2-propen-1-yl)methylamino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 3837
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122188424
N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122188548
(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide
CID 5353702
N-(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-methylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71259197
(S)-N-(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-hydroxypropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71259384
N-(3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 71259465
N-(2-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71263406
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 71263422

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 71263344) is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QYOJMNDDVVEPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O3S/c25-19-9-8-18-7-6-17-4-1-2-5-22(17)30(23(18)16-19)15-3-14-29-34(31,32)21-12-10-20(11-13-21)33-24(26,27)28/h1-2,4-5,8-13,16,29H,3,6-7,14-15H2.
What are the key properties of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(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]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71263344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).