methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate

C19H23NO4S — CID 11337383

IUPACmethyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
SMILESCOC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=CCCC2
InChIInChI=1S/C19H23NO4S/c1-15-6-8-17(9-7-15)25(22,23)20-13-16(12-18(21)24-2)19(14-20)10-4-3-5-11-19/h4,6-10,12H,3,5,11,13-14H2,1-2H3/b16-12+/t19-/m0/s1
InChIKeyQSZONPVZUDTWPC-BAILOTOSSA-N
MW361.46 g/mol
LogP2.83
Rot. Bonds3

About methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate

methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate (PubChem CID 11337383) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
PubChem CID11337383
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namemethyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
SMILESCOC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=CCCC2
InChIInChI=1S/C19H23NO4S/c1-15-6-8-17(9-7-15)25(22,23)20-13-16(12-18(21)24-2)19(14-20)10-4-3-5-11-19/h4,6-10,12H,3,5,11,13-14H2,1-2H3/b16-12+/t19-/m0/s1
InChIKeyQSZONPVZUDTWPC-BAILOTOSSA-N
XLogP2.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate (CID 11337383) is methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate is COC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=CCCC2.
What is the InChIKey of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate?
The InChIKey is QSZONPVZUDTWPC-BAILOTOSSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-15-6-8-17(9-7-15)25(22,23)20-13-16(12-18(21)24-2)19(14-20)10-4-3-5-11-19/h4,6-10,12H,3,5,11,13-14H2,1-2H3/b16-12+/t19-/m0/s1.
What are the key properties of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate?
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate has a molecular weight of 361.46 g/mol, XLogP of 2.83, 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[4.5]dec-6-en-4-ylidene]acetate is sourced from PubChem (CID 11337383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).