(5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one

C22H25NO3S — CID 11383510

IUPAC(5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)C[C@]23CCCC3=O)cc1
InChIInChI=1S/C22H25NO3S/c1-17-9-11-20(12-10-17)27(25,26)23-15-13-19(18-6-3-2-4-7-18)16-22(23)14-5-8-21(22)24/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3/t19-,22-/m0/s1
InChIKeyZYWRNQACAFTWLD-UGKGYDQZSA-N
MW383.51 g/mol
LogP4.06
Rot. Bonds3

About (5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one

(5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one (PubChem CID 11383510) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is (5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
PubChem CID11383510
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name(5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)C[C@]23CCCC3=O)cc1
InChIInChI=1S/C22H25NO3S/c1-17-9-11-20(12-10-17)27(25,26)23-15-13-19(18-6-3-2-4-7-18)16-22(23)14-5-8-21(22)24/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3/t19-,22-/m0/s1
InChIKeyZYWRNQACAFTWLD-UGKGYDQZSA-N
XLogP4.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
8a-benzyl-2-(biphenyl-4-sulfonyl)-1,3,4,7,8,8a-hexahydro-2H-isoquinolin-6-one
CID 44442929
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
1-[4-Methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384230
1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384231
N,N-dimethyl-4-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzenesulfonamide
CID 142727599
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one?
The IUPAC name of (5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one (CID 11383510) is (5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one.
What is the SMILES notation for (5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one?
The canonical SMILES for (5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one is Cc1ccc(S(=O)(=O)N2CC[C@H](c3ccccc3)C[C@]23CCCC3=O)cc1.
What is the InChIKey of (5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one?
The InChIKey is ZYWRNQACAFTWLD-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-17-9-11-20(12-10-17)27(25,26)23-15-13-19(18-6-3-2-4-7-18)16-22(23)14-5-8-21(22)24/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3/t19-,22-/m0/s1.
What are the key properties of (5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one?
(5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one has a molecular weight of 383.51 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one is sourced from PubChem (CID 11383510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).