methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate

C18H21NO5S — CID 11439897

IUPACmethyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
SMILESCOC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=COCC2
InChIInChI=1S/C18H21NO5S/c1-14-3-5-16(6-4-14)25(21,22)19-12-15(11-17(20)23-2)18(13-19)7-9-24-10-8-18/h3-7,9,11H,8,10,12-13H2,1-2H3/b15-11+/t18-/m0/s1
InChIKeyULZCJNQECXYPGJ-OTMARIDSSA-N
MW363.44 g/mol
LogP2.02
Rot. Bonds3

About methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate

methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate (PubChem CID 11439897) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
PubChem CID11439897
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
SMILESCOC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@]12C=COCC2
InChIInChI=1S/C18H21NO5S/c1-14-3-5-16(6-4-14)25(21,22)19-12-15(11-17(20)23-2)18(13-19)7-9-24-10-8-18/h3-7,9,11H,8,10,12-13H2,1-2H3/b15-11+/t18-/m0/s1
InChIKeyULZCJNQECXYPGJ-OTMARIDSSA-N
XLogP2.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate (CID 11439897) is methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-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=COCC2.
What is the InChIKey of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate?
The InChIKey is ULZCJNQECXYPGJ-OTMARIDSSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-14-3-5-16(6-4-14)25(21,22)19-12-15(11-17(20)23-2)18(13-19)7-9-24-10-8-18/h3-7,9,11H,8,10,12-13H2,1-2H3/b15-11+/t18-/m0/s1.
What are the key properties of methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate?
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate has a molecular weight of 363.44 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate is sourced from PubChem (CID 11439897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).