N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid

C22H32F3N3O5S — CID 155834083

IUPACN,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1Cc2ccccc2C2(CCN(C3CCOCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O3S.C2HF3O2/c1-21(2)27(24,25)23-15-17-5-3-4-6-19(17)20(16-23)9-11-22(12-10-20)18-7-13-26-14-8-18;3-2(4,5)1(6)7/h3-6,18H,7-16H2,1-2H3;(H,6,7)
InChIKeyAJOOEUAAMBRZBQ-UHFFFAOYSA-N
MW507.58 g/mol
LogP2.45
Rot. Bonds3

About N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155834083) has the molecular formula C22H32F3N3O5S and a molecular weight of 507.58 g/mol. Its IUPAC name is N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155834083
Molecular FormulaC22H32F3N3O5S
Molecular Weight507.58 g/mol
Exact Mass507.20
IUPAC NameN,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1Cc2ccccc2C2(CCN(C3CCOCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O3S.C2HF3O2/c1-21(2)27(24,25)23-15-17-5-3-4-6-19(17)20(16-23)9-11-22(12-10-20)18-7-13-26-14-8-18;3-2(4,5)1(6)7/h3-6,18H,7-16H2,1-2H3;(H,6,7)
InChIKeyAJOOEUAAMBRZBQ-UHFFFAOYSA-N
XLogP2.45
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid 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

2-Methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836197
2-(3-Methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155839584
1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155839988
Ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid
CID 155842824
2-Benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155852394
1'-(Cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155856263
2-Methyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]
CID 97400766
2-(3-Methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]
CID 97505069
2-Methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]
CID 97505072
Ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 58089530
2-Ethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]
CID 97505068
N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide
CID 97505076

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 155834083) is N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid is CN(C)S(=O)(=O)N1Cc2ccccc2C2(CCN(C3CCOCC3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is AJOOEUAAMBRZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.C2HF3O2/c1-21(2)27(24,25)23-15-17-5-3-4-6-19(17)20(16-23)9-11-22(12-10-20)18-7-13-26-14-8-18;3-2(4,5)1(6)7/h3-6,18H,7-16H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.58 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).