(4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one

C21H24FN3O3S — CID 92561660

IUPAC(4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one
SMILESCc1cccc([C@@H]2CN(S(=O)(=O)c3ccc(F)c(C)c3)C[C@]23CCCC(=O)N3)n1
InChIInChI=1S/C21H24FN3O3S/c1-14-11-16(8-9-18(14)22)29(27,28)25-12-17(19-6-3-5-15(2)23-19)21(13-25)10-4-7-20(26)24-21/h3,5-6,8-9,11,17H,4,7,10,12-13H2,1-2H3,(H,24,26)/t17-,21+/m0/s1
InChIKeyDKOUNNRAASDHOD-LAUBAEHRSA-N
MW417.51 g/mol
LogP2.66
Rot. Bonds3

About (4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one

(4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 92561660) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is (4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one
PubChem CID92561660
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name(4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one
SMILESCc1cccc([C@@H]2CN(S(=O)(=O)c3ccc(F)c(C)c3)C[C@]23CCCC(=O)N3)n1
InChIInChI=1S/C21H24FN3O3S/c1-14-11-16(8-9-18(14)22)29(27,28)25-12-17(19-6-3-5-15(2)23-19)21(13-25)10-4-7-20(26)24-21/h3,5-6,8-9,11,17H,4,7,10,12-13H2,1-2H3,(H,24,26)/t17-,21+/m0/s1
InChIKeyDKOUNNRAASDHOD-LAUBAEHRSA-N
XLogP2.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-4-(6-methyl-2-pyridinyl)-2-piperidin-1-ylsulfonyl-2,6-diazaspiro[4.5]decan-7-one
CID 92561658
(4R,5S)-4-(6-methyl-2-pyridinyl)-2-morpholin-4-ylsulfonyl-2,6-diazaspiro[4.5]decan-7-one
CID 92561659
(4R,5S)-2-[(3-fluorophenyl)methylsulfonyl]-4-phenyl-2,6-diazaspiro[4.5]decan-7-one
CID 110129768
(4R,5S)-4-(3-fluorophenyl)-2-(2-phenoxyethylsulfonyl)-2,6-diazaspiro[4.5]decan-7-one
CID 92575401
N-[6-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine
CID 110265538
1-(4-fluoro-3-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-ol
CID 167803282
8-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]oxyquinoline
CID 124760482
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N,3-trimethylpyrrolidin-3-amine
CID 136574383
1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 155823226
(4R,5S)-2-piperidin-1-ylsulfonyl-4-pyridin-3-yl-2,6-diazaspiro[4.5]decan-7-one
CID 92570749
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467066

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one?
The IUPAC name of (4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one (CID 92561660) is (4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for (4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one?
The canonical SMILES for (4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one is Cc1cccc([C@@H]2CN(S(=O)(=O)c3ccc(F)c(C)c3)C[C@]23CCCC(=O)N3)n1.
What is the InChIKey of (4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one?
The InChIKey is DKOUNNRAASDHOD-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-14-11-16(8-9-18(14)22)29(27,28)25-12-17(19-6-3-5-15(2)23-19)21(13-25)10-4-7-20(26)24-21/h3,5-6,8-9,11,17H,4,7,10,12-13H2,1-2H3,(H,24,26)/t17-,21+/m0/s1.
What are the key properties of (4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one?
(4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 417.51 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-(4-fluoro-3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 92561660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).