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

C27H27F3N2O3S — CID 122188548

IUPACN-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H27F3N2O3S/c28-27(29,30)35-23-15-17-24(18-16-23)36(33,34)31-21-11-13-22(14-12-21)32-25-7-3-1-5-19(25)9-10-20-6-2-4-8-26(20)32/h1-8,15-18,21-22,31H,9-14H2
InChIKeyHTWCFYKQBJRCJT-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.11
Rot. Bonds5

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

N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122188548) has the molecular formula C27H27F3N2O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID122188548
Molecular FormulaC27H27F3N2O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC NameN-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H27F3N2O3S/c28-27(29,30)35-23-15-17-24(18-16-23)36(33,34)31-21-11-13-22(14-12-21)32-25-7-3-1-5-19(25)9-10-20-6-2-4-8-26(20)32/h1-8,15-18,21-22,31H,9-14H2
InChIKeyHTWCFYKQBJRCJT-UHFFFAOYSA-N
XLogP6.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Pnu-177864
CID 9887351
N-(3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71263344
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
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 4796545
N-[2-(2,3-Dihydro-1H-indol-1-YL)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzene-1-sulfonamide
CID 16028064
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71623230
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122188424

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 122188548) is N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HTWCFYKQBJRCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3S/c28-27(29,30)35-23-15-17-24(18-16-23)36(33,34)31-21-11-13-22(14-12-21)32-25-7-3-1-5-19(25)9-10-20-6-2-4-8-26(20)32/h1-8,15-18,21-22,31H,9-14H2.
What are the key properties of N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 516.59 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122188548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).