methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate

C18H21NO4S — CID 11462161

IUPACmethyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate
SMILESCOC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=CCC2
InChIInChI=1S/C18H21NO4S/c1-14-5-7-16(8-6-14)24(21,22)19-12-15(11-17(20)23-2)18(13-19)9-3-4-10-18/h3,5-9,11H,4,10,12-13H2,1-2H3/b15-11+/t18-/m0/s1
InChIKeyUFGAZRAWXSOUQS-OTMARIDSSA-N
MW347.44 g/mol
LogP2.44
Rot. Bonds3

About methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate

methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate (PubChem CID 11462161) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate
PubChem CID11462161
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate
SMILESCOC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=CCC2
InChIInChI=1S/C18H21NO4S/c1-14-5-7-16(8-6-14)24(21,22)19-12-15(11-17(20)23-2)18(13-19)9-3-4-10-18/h3,5-9,11H,4,10,12-13H2,1-2H3/b15-11+/t18-/m0/s1
InChIKeyUFGAZRAWXSOUQS-OTMARIDSSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359192
ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610045
methyl (Z)-3-[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 10891754
methyl (E)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 11970080
methyl (E)-3-[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 11970079
methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 11970081
methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate
CID 69283905
trans-3-(4-{[Methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-methyl}-cyclohexyl)-acrylic acid methyl ester
CID 69283912
(2E)-3-[4-(pyrrolidin-1-ylsulfonyl)phenyl]acrylic acid
CID 939778
methyl (2Z)-2-[(5R)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11175935
methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate
CID 11199945
methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
CID 11232946

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate (CID 11462161) is methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate is COC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=CCC2.
What is the InChIKey of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate?
The InChIKey is UFGAZRAWXSOUQS-OTMARIDSSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-14-5-7-16(8-6-14)24(21,22)19-12-15(11-17(20)23-2)18(13-19)9-3-4-10-18/h3,5-9,11H,4,10,12-13H2,1-2H3/b15-11+/t18-/m0/s1.
What are the key properties of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate?
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate has a molecular weight of 347.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate is sourced from PubChem (CID 11462161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).