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

C24H23F3N2O4S — CID 71259384

IUPACN-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H](O)CN1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O4S/c25-24(26,27)33-20-11-13-21(14-12-20)34(31,32)28-15-19(30)16-29-22-7-3-1-5-17(22)9-10-18-6-2-4-8-23(18)29/h1-8,11-14,19,28,30H,9-10,15-16H2/t19-/m1/s1
InChIKeyHNXBILKEHPSDSB-LJQANCHMSA-N
MW492.52 g/mol
LogP4.16
Rot. Bonds7

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

N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71259384) has the molecular formula C24H23F3N2O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71259384
Molecular FormulaC24H23F3N2O4S
Molecular Weight492.52 g/mol
Exact Mass492.13
IUPAC NameN-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H](O)CN1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O4S/c25-24(26,27)33-20-11-13-21(14-12-20)34(31,32)28-15-19(30)16-29-22-7-3-1-5-17(22)9-10-18-6-2-4-8-23(18)29/h1-8,11-14,19,28,30H,9-10,15-16H2/t19-/m1/s1
InChIKeyHNXBILKEHPSDSB-LJQANCHMSA-N
XLogP4.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71263344
N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 44582025
4-Methoxy-N-{3-[4-(m-trifluoromethylphenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42635027
4-Methoxy-N-{3-[4-(p-trifluoromethylphenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42635028
(R)-N-(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-hydroxypropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71263372
N-[2-(4-cyanophenyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 122184590
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122188424
N-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 139532550
N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122188548
N-(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-methylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71259197
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 71259384) is N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC[C@@H](O)CN1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HNXBILKEHPSDSB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23F3N2O4S/c25-24(26,27)33-20-11-13-21(14-12-20)34(31,32)28-15-19(30)16-29-22-7-3-1-5-17(22)9-10-18-6-2-4-8-23(18)29/h1-8,11-14,19,28,30H,9-10,15-16H2/t19-/m1/s1.
What are the key properties of N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 492.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71259384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).