(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

C21H24FN3O3S — CID 93145891

IUPAC(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H24FN3O3S/c1-16-20(26)25(15-17-5-3-2-4-6-17)21(23-16)11-13-24(14-12-21)29(27,28)19-9-7-18(22)8-10-19/h2-10,16,23H,11-15H2,1H3/t16-/m0/s1
InChIKeyLGEAQLBIQHFEHY-INIZCTEOSA-N
MW417.51 g/mol
LogP2.33
Rot. Bonds4

About (2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145891) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93145891
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H24FN3O3S/c1-16-20(26)25(15-17-5-3-2-4-6-17)21(23-16)11-13-24(14-12-21)29(27,28)19-9-7-18(22)8-10-19/h2-10,16,23H,11-15H2,1H3/t16-/m0/s1
InChIKeyLGEAQLBIQHFEHY-INIZCTEOSA-N
XLogP2.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145886
(2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145915
2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11577002
4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42843935
(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145356
8-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823164
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145418
1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495869
(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145823
(2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145331
3-benzyl-7-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
CID 3078265

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145891) is (2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is C[C@@H]1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is LGEAQLBIQHFEHY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-16-20(26)25(15-17-5-3-2-4-6-17)21(23-16)11-13-24(14-12-21)29(27,28)19-9-7-18(22)8-10-19/h2-10,16,23H,11-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 417.51 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).