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

C25H25F3N2O3S — CID 71259197

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C25H25F3N2O3S/c1-18(16-29-34(31,32)22-14-12-21(13-15-22)33-25(26,27)28)17-30-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)30/h2-9,12-15,18,29H,10-11,16-17H2,1H3
InChIKeyZLPSAEZCHDZTSB-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.44
Rot. Bonds7

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

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71259197) has the molecular formula C25H25F3N2O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71259197
Molecular FormulaC25H25F3N2O3S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C25H25F3N2O3S/c1-18(16-29-34(31,32)22-14-12-21(13-15-22)33-25(26,27)28)17-30-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)30/h2-9,12-15,18,29H,10-11,16-17H2,1H3
InChIKeyZLPSAEZCHDZTSB-UHFFFAOYSA-N
XLogP5.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
Pnu-177864
CID 9887351
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
N-[[1-(4-methoxyphenyl)-3-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3238534
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
4-Methoxy-N-{3-[4-(m-trifluoromethylphenyl)-piperazin-1-yl]-1-methyl-propyl}-benzenesulfonamide
CID 42635388
(2R)-4-(4-Fluoro-2-(trifluoromethyl)phenyl)-2-methyl-1-(4-(trifluoromethoxy)-phenylsulfonyl)-piperazine
CID 44248093
(2R)-4-(4-Fluoro-2-(trifluoromethyl)phenyl)-1-(4-methoxyphenylsulfonyl)-2-methylpiperazine
CID 44248580
(R)-N-(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-hydroxypropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71263372
3-{4-[(4-methoxyphenyl)sulfonyl]-1,4-diazepan-1-yl}-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3245565

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 71259197) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide is CC(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)CN1c2ccccc2CCc2ccccc21.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ZLPSAEZCHDZTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O3S/c1-18(16-29-34(31,32)22-14-12-21(13-15-22)33-25(26,27)28)17-30-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)30/h2-9,12-15,18,29H,10-11,16-17H2,1H3.
What are the key properties of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71259197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).