1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C22H32F3N3O5S — CID 155827728

IUPAC1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCCCS(=O)(=O)N1CCC2(CC1)C(=O)N(C)CCN2Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O3S.C2HF3O2/c1-3-4-16-27(25,26)23-12-10-20(11-13-23)19(24)21(2)14-15-22(20)17-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-9H,3-4,10-17H2,1-2H3;(H,6,7)
InChIKeyYXRSTWRIUWIWQF-UHFFFAOYSA-N
MW507.58 g/mol
LogP2.56
Rot. Bonds6

About 1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155827728) has the molecular formula C22H32F3N3O5S and a molecular weight of 507.58 g/mol. Its IUPAC name is 1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID155827728
Molecular FormulaC22H32F3N3O5S
Molecular Weight507.58 g/mol
Exact Mass507.20
IUPAC Name1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCCCS(=O)(=O)N1CCC2(CC1)C(=O)N(C)CCN2Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O3S.C2HF3O2/c1-3-4-16-27(25,26)23-12-10-20(11-13-23)19(24)21(2)14-15-22(20)17-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-9H,3-4,10-17H2,1-2H3;(H,6,7)
InChIKeyYXRSTWRIUWIWQF-UHFFFAOYSA-N
XLogP2.56
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 5048111
(4-Benzylpiperazin-1-yl)-(1-propylsulfonylpiperidin-4-yl)methanone
CID 3242163
1-[(4-Methylphenyl)methyl]-4-(1-propylsulfonylpiperidin-4-yl)piperazine-2,3-dione
CID 16024779
1-Benzyl-4-(1-methanesulfonylpiperidin-4-yl)piperazine-2,3-dione
CID 16024801
1-(4-Fluorobenzyl)-4-[1-(methylsulfonyl)piperidin-4-yl]piperazine-2,3-dione
CID 16024803
1-[(4-Fluorophenyl)methyl]-4-(1-propylsulfonylpiperidin-4-yl)piperazine-2,3-dione
CID 16028008
N-[(4-Fluorophenyl)methyl]-N-[1-(2-methylpropanoyl)piperidin-4-YL]-2-(N-propylpropane-1-sulfonamido)acetamide
CID 46108761
1-[(4-Fluorophenyl)methyl]-4-(1-phenylmethanesulfonylpiperidin-4-YL)piperazine-2,3-dione
CID 53004264
1-[(3-Fluorophenyl)methyl]-4-(1-phenylmethanesulfonylpiperidin-4-YL)piperazine-2,3-dione
CID 53004265
1-[1-(Ethanesulfonyl)piperidin-4-YL]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione
CID 53007675
1-Ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742290
1-(Cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742296

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155827728) is 1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is CCCCS(=O)(=O)N1CCC2(CC1)C(=O)N(C)CCN2Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is YXRSTWRIUWIWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.C2HF3O2/c1-3-4-16-27(25,26)23-12-10-20(11-13-23)19(24)21(2)14-15-22(20)17-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-9H,3-4,10-17H2,1-2H3;(H,6,7).
What are the key properties of 1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 507.58 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).