N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide

C24H25FN2O2S — CID 44755322

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCN1c2ccccc2CCc2ccccc21)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C24H25FN2O2S/c1-26(30(28,29)24-14-7-4-11-21(24)25)17-8-18-27-22-12-5-2-9-19(22)15-16-20-10-3-6-13-23(20)27/h2-7,9-14H,8,15-18H2,1H3
InChIKeyTVALELAEQYXYGO-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.77
Rot. Bonds6

About N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 44755322) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide
PubChem CID44755322
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCN1c2ccccc2CCc2ccccc21)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C24H25FN2O2S/c1-26(30(28,29)24-14-7-4-11-21(24)25)17-8-18-27-22-12-5-2-9-19(22)15-16-20-10-3-6-13-23(20)27/h2-7,9-14H,8,15-18H2,1H3
InChIKeyTVALELAEQYXYGO-UHFFFAOYSA-N
XLogP4.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Phenyl-P-toluenesulfonanilide
CID 316053
5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,N,beta-trimethyl-, methanesulfonate (1:1)
CID 3045275
1-[(4-Tert-butylphenyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 1041738
1-(4-Tert-butylbenzenesulfonyl)-4-(2-fluorophenyl)piperazine
CID 1277351
Arylsulfonylpiperazine, 29
CID 19684374
Arylsulfonylpiperazine, 28
CID 44237029
1-[(4-Fluoro-3-methylphenyl)sulfonyl]-4-(2-methylphenyl)piperazine
CID 1259136
1-(2,6-Dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)sulfonyl]piperazine
CID 1262260
1-Benzenesulfonyl-4-o-tolyl-piperazine
CID 740952
N-[3-(4-phenyl-1,2,3,6-tetrahydropyridyl)propyl]-N-phenylbenzenesulphonamide
CID 15710745
10-[3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl]-10H-9-thia-10-aza-phenanthrene 9,9-dioxide
CID 15710746
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 71583609

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide (CID 44755322) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide is CN(CCCN1c2ccccc2CCc2ccccc21)S(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is TVALELAEQYXYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-26(30(28,29)24-14-7-4-11-21(24)25)17-8-18-27-22-12-5-2-9-19(22)15-16-20-10-3-6-13-23(20)27/h2-7,9-14H,8,15-18H2,1H3.
What are the key properties of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide?
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 424.54 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 44755322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).