methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate

C18H23NO5S — CID 177217711

IUPACmethyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate
SMILESCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)C(=O)CC12CCCC2
InChIInChI=1S/C18H23NO5S/c1-13-5-7-14(8-6-13)25(22,23)19-15(11-17(21)24-2)18(12-16(19)20)9-3-4-10-18/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyZNYCQCZAESZLEA-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate

methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate (PubChem CID 177217711) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate
PubChem CID177217711
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Namemethyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate
SMILESCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)C(=O)CC12CCCC2
InChIInChI=1S/C18H23NO5S/c1-13-5-7-14(8-6-13)25(22,23)19-15(11-17(21)24-2)18(12-16(19)20)9-3-4-10-18/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyZNYCQCZAESZLEA-UHFFFAOYSA-N
XLogP2.41
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate (CID 177217711) is methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate is COC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)C(=O)CC12CCCC2.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate?
The InChIKey is ZNYCQCZAESZLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-13-5-7-14(8-6-13)25(22,23)19-15(11-17(21)24-2)18(12-16(19)20)9-3-4-10-18/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate?
methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate has a molecular weight of 365.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate is sourced from PubChem (CID 177217711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).