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

C24H23F3N2O4S — CID 71259385

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC(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
InChIKeyHNXBILKEHPSDSB-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.16
Rot. Bonds7

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

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71259385) has the molecular formula C24H23F3N2O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71259385
Molecular FormulaC24H23F3N2O4S
Molecular Weight492.52 g/mol
Exact Mass492.13
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC(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
InChIKeyHNXBILKEHPSDSB-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
[(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 158297246
N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263406
N-[(4R,5S)-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905110
N-[(2R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146830114
N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263416
N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 156809540
N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78323204
1-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydroindole
CID 4806090
N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 97414114

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 71259385) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCC(O)CN1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HNXBILKEHPSDSB-UHFFFAOYSA-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.
What are the key properties of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[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-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71259385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).