1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid

C23H34F3N3O4S — CID 155839988

IUPAC1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2S.C2HF3O2/c1-22(2)27(25,26)24-16-19-9-5-6-10-20(19)21(17-24)11-13-23(14-12-21)15-18-7-3-4-8-18;3-2(4,5)1(6)7/h5-6,9-10,18H,3-4,7-8,11-17H2,1-2H3;(H,6,7)
InChIKeyLDWCTYZUSLVPAD-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.47
Rot. Bonds4

About 1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid

1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155839988) has the molecular formula C23H34F3N3O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155839988
Molecular FormulaC23H34F3N3O4S
Molecular Weight505.60 g/mol
Exact Mass505.22
IUPAC Name1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2S.C2HF3O2/c1-22(2)27(25,26)24-16-19-9-5-6-10-20(19)21(17-24)11-13-23(14-12-21)15-18-7-3-4-8-18;3-2(4,5)1(6)7/h5-6,9-10,18H,3-4,7-8,11-17H2,1-2H3;(H,6,7)
InChIKeyLDWCTYZUSLVPAD-UHFFFAOYSA-N
XLogP3.47
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 155839988) is 1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid is CN(C)S(=O)(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LDWCTYZUSLVPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S.C2HF3O2/c1-22(2)27(25,26)24-16-19-9-5-6-10-20(19)21(17-24)11-13-23(14-12-21)15-18-7-3-4-8-18;3-2(4,5)1(6)7/h5-6,9-10,18H,3-4,7-8,11-17H2,1-2H3;(H,6,7).
What are the key properties of 1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid?
1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 505.60 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).