(2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

C25H30F3N3O3S — CID 93147623

IUPAC(2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)C[C@@H]1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H30F3N3O3S/c1-18(2)15-22-23(32)31(17-19-7-6-8-20(16-19)25(26,27)28)24(29-22)11-13-30(14-12-24)35(33,34)21-9-4-3-5-10-21/h3-10,16,18,22,29H,11-15,17H2,1-2H3/t22-/m0/s1
InChIKeyRUOKSDNWQZXYKS-QFIPXVFZSA-N
MW509.59 g/mol
LogP4.23
Rot. Bonds6

About (2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93147623) has the molecular formula C25H30F3N3O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is (2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93147623
Molecular FormulaC25H30F3N3O3S
Molecular Weight509.59 g/mol
Exact Mass509.20
IUPAC Name(2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)C[C@@H]1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H30F3N3O3S/c1-18(2)15-22-23(32)31(17-19-7-6-8-20(16-19)25(26,27)28)24(29-22)11-13-30(14-12-24)35(33,34)21-9-4-3-5-10-21/h3-10,16,18,22,29H,11-15,17H2,1-2H3/t22-/m0/s1
InChIKeyRUOKSDNWQZXYKS-QFIPXVFZSA-N
XLogP4.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 4-methyl-benzylamide
CID 3219590
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 2-fluoro-benzylamide
CID 18144558
N-[2-(dimethylamino)-2-phenylethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4877700
3-[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 4968846
1-(4-Fluorobenzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 16024616
N-[(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 16024620
N-[(2,5-Dimethylphenyl)methyl]-1-(4-fluorobenzenesulfonyl)piperidine-2-carboxamide
CID 16024622
N-[2-(4-sulfamoylphenyl)ethyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 16331916
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(phenylsulfonyl)piperidine-4-carboxamide
CID 17585803
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 24686800
3-[2-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 24687793
1-(benzenesulfonyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)piperidine-2-carboxamide
CID 45488219

Frequently Asked Questions

What is the IUPAC name of (2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 93147623) is (2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)C[C@@H]1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is RUOKSDNWQZXYKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30F3N3O3S/c1-18(2)15-22-23(32)31(17-19-7-6-8-20(16-19)25(26,27)28)24(29-22)11-13-30(14-12-24)35(33,34)21-9-4-3-5-10-21/h3-10,16,18,22,29H,11-15,17H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 509.59 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-(benzenesulfonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93147623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).