N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C22H31F3N2O5S — CID 155843865

IUPACN-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC1CC2(CCN(CC3CCOC3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3S.C2HF3O2/c1-2-26(23,24)21-19-13-20(18-6-4-3-5-17(18)19)8-10-22(11-9-20)14-16-7-12-25-15-16;3-2(4,5)1(6)7/h3-6,16,19,21H,2,7-15H2,1H3;(H,6,7)
InChIKeyVXLGAWYCSQOGIL-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.07
Rot. Bonds5

About N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155843865) has the molecular formula C22H31F3N2O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155843865
Molecular FormulaC22H31F3N2O5S
Molecular Weight492.56 g/mol
Exact Mass492.19
IUPAC NameN-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC1CC2(CCN(CC3CCOC3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3S.C2HF3O2/c1-2-26(23,24)21-19-13-20(18-6-4-3-5-17(18)19)8-10-22(11-9-20)14-16-7-12-25-15-16;3-2(4,5)1(6)7/h3-6,16,19,21H,2,7-15H2,1H3;(H,6,7)
InChIKeyVXLGAWYCSQOGIL-UHFFFAOYSA-N
XLogP3.07
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1'-Propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742619
N-(cyclopropylmethyl)-1'-methylsulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid
CID 118744826
N-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 146485468
(R)-N-[(1S)-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 146485473
2-methyl-N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 155388338
(R)-2-methyl-N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 155388342
N-[(1R)-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,2,2-trifluoroacetic acid
CID 156475896
Tert-butyl-[(7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium;2,2,2-trifluoroacetic acid
CID 173950672
4-[(3aR,4R,8bR)-2-cyclopropylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155837867
4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155841387
1'-(cyclopropylmethyl)-N-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841515
4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155847589

Frequently Asked Questions

What is the IUPAC name of N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155843865) is N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NC1CC2(CCN(CC3CCOC3)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VXLGAWYCSQOGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S.C2HF3O2/c1-2-26(23,24)21-19-13-20(18-6-4-3-5-17(18)19)8-10-22(11-9-20)14-16-7-12-25-15-16;3-2(4,5)1(6)7/h3-6,16,19,21H,2,7-15H2,1H3;(H,6,7).
What are the key properties of N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.56 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).