(8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one

C18H23NO3S — CID 122390218

IUPAC(8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one
SMILESC/C=C1\C(=O)N(S(=O)(=O)c2ccc(C)cc2)CC12CCC2(C)C
InChIInChI=1S/C18H23NO3S/c1-5-15-16(20)19(12-18(15)11-10-17(18,3)4)23(21,22)14-8-6-13(2)7-9-14/h5-9H,10-12H2,1-4H3/b15-5+
InChIKeyDKAWNQZICLRSRY-PJQLUOCWSA-N
MW333.45 g/mol
LogP3.28
Rot. Bonds2

About (8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one

(8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one (PubChem CID 122390218) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name(8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one
PubChem CID122390218
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one
SMILESC/C=C1\C(=O)N(S(=O)(=O)c2ccc(C)cc2)CC12CCC2(C)C
InChIInChI=1S/C18H23NO3S/c1-5-15-16(20)19(12-18(15)11-10-17(18,3)4)23(21,22)14-8-6-13(2)7-9-14/h5-9H,10-12H2,1-4H3/b15-5+
InChIKeyDKAWNQZICLRSRY-PJQLUOCWSA-N
XLogP3.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
1-Methyl-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolidin-2-one
CID 162645892
N,N-diethyl-4-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 162671082
(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
CID 145927376
3-Benzyl-3-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 71492269
3-[Fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 75607168
(3E)-3-[fluoro(phenyl)methylidene]-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101778847
(4S)-4-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-one
CID 139095530
4-[(Diethylamino)sulfonyl]phenyl pyrrolidinyl ketone
CID 8721796
N~4~-methyl-2-[(4-methylphenyl)sulfonyl]-2-azaspiro[4.4]nonane-4-carboxamide
CID 71836627
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870

Frequently Asked Questions

What is the IUPAC name of (8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one?
The IUPAC name of (8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one (CID 122390218) is (8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one.
What is the SMILES notation for (8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one?
The canonical SMILES for (8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one is C/C=C1\C(=O)N(S(=O)(=O)c2ccc(C)cc2)CC12CCC2(C)C.
What is the InChIKey of (8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one?
The InChIKey is DKAWNQZICLRSRY-PJQLUOCWSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-5-15-16(20)19(12-18(15)11-10-17(18,3)4)23(21,22)14-8-6-13(2)7-9-14/h5-9H,10-12H2,1-4H3/b15-5+.
What are the key properties of (8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one?
(8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one has a molecular weight of 333.45 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one is sourced from PubChem (CID 122390218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).