(5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one

C19H25NO3S — CID 11256529

IUPAC(5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one
SMILESC=CC[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@]12CCCC2=O
InChIInChI=1S/C19H25NO3S/c1-3-6-16-7-5-14-20(19(16)13-4-8-18(19)21)24(22,23)17-11-9-15(2)10-12-17/h3,9-12,16H,1,4-8,13-14H2,2H3/t16-,19+/m0/s1
InChIKeyQVELETCJGQCRHO-QFBILLFUSA-N
MW347.48 g/mol
LogP3.46
Rot. Bonds4

About (5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one

(5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one (PubChem CID 11256529) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is (5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one
PubChem CID11256529
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name(5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one
SMILESC=CC[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@]12CCCC2=O
InChIInChI=1S/C19H25NO3S/c1-3-6-16-7-5-14-20(19(16)13-4-8-18(19)21)24(22,23)17-11-9-15(2)10-12-17/h3,9-12,16H,1,4-8,13-14H2,2H3/t16-,19+/m0/s1
InChIKeyQVELETCJGQCRHO-QFBILLFUSA-N
XLogP3.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
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
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
Cyclopentyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2677512
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
1-(4-Methylbenzenesulfonyl)piperidin-3-one
CID 11010489
1-[4-(Trifluoromethyl)phenyl]sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 135067095
1-{4-[(4-Isopropylphenyl)sulfonyl]piperazino}-3,3-dimethyl-2-butanone
CID 3483996

Frequently Asked Questions

What is the IUPAC name of (5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one?
The IUPAC name of (5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one (CID 11256529) is (5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one.
What is the SMILES notation for (5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one?
The canonical SMILES for (5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one is C=CC[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@]12CCCC2=O.
What is the InChIKey of (5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one?
The InChIKey is QVELETCJGQCRHO-QFBILLFUSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-3-6-16-7-5-14-20(19(16)13-4-8-18(19)21)24(22,23)17-11-9-15(2)10-12-17/h3,9-12,16H,1,4-8,13-14H2,2H3/t16-,19+/m0/s1.
What are the key properties of (5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one?
(5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one has a molecular weight of 347.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one is sourced from PubChem (CID 11256529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).