N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide

C22H26F3N3O4S2 — CID 170540739

IUPACN,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CC3(CCN(CC(F)(F)F)CC3)c3ccccc32)cc1
InChIInChI=1S/C22H26F3N3O4S2/c1-26(2)33(29,30)17-7-9-18(10-8-17)34(31,32)28-15-21(19-5-3-4-6-20(19)28)11-13-27(14-12-21)16-22(23,24)25/h3-10H,11-16H2,1-2H3
InChIKeyOUXVDEHHRJIYFH-UHFFFAOYSA-N
MW517.60 g/mol
LogP3.04
Rot. Bonds5

About N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide

N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide (PubChem CID 170540739) has the molecular formula C22H26F3N3O4S2 and a molecular weight of 517.60 g/mol. Its IUPAC name is N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide
PubChem CID170540739
Molecular FormulaC22H26F3N3O4S2
Molecular Weight517.60 g/mol
Exact Mass517.13
IUPAC NameN,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CC3(CCN(CC(F)(F)F)CC3)c3ccccc32)cc1
InChIInChI=1S/C22H26F3N3O4S2/c1-26(2)33(29,30)17-7-9-18(10-8-17)34(31,32)28-15-21(19-5-3-4-6-20(19)28)11-13-27(14-12-21)16-22(23,24)25/h3-10H,11-16H2,1-2H3
InChIKeyOUXVDEHHRJIYFH-UHFFFAOYSA-N
XLogP3.04
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide (CID 170540739) is N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CC3(CCN(CC(F)(F)F)CC3)c3ccccc32)cc1.
What is the InChIKey of N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is OUXVDEHHRJIYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S2/c1-26(2)33(29,30)17-7-9-18(10-8-17)34(31,32)28-15-21(19-5-3-4-6-20(19)28)11-13-27(14-12-21)16-22(23,24)25/h3-10H,11-16H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide?
N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 517.60 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1'-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 170540739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).