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

C18H25NO4S — CID 177217630

IUPACmethyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate
SMILESCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)CCC12CCCC2
InChIInChI=1S/C18H25NO4S/c1-14-5-7-15(8-6-14)24(21,22)19-12-11-18(9-3-4-10-18)16(19)13-17(20)23-2/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeyIXIITVJXHZGMJL-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.88
Rot. Bonds4

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

methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate (PubChem CID 177217630) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate
PubChem CID177217630
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Namemethyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate
SMILESCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)CCC12CCCC2
InChIInChI=1S/C18H25NO4S/c1-14-5-7-15(8-6-14)24(21,22)19-12-11-18(9-3-4-10-18)16(19)13-17(20)23-2/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeyIXIITVJXHZGMJL-UHFFFAOYSA-N
XLogP2.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
CID 16746537
methyl 2-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747500
methyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747566
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
ethyl 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747348
methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
CID 24747550
dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
CID 53384269
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
Methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
CID 85313648
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate (CID 177217630) is methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate is COC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)CCC12CCCC2.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate?
The InChIKey is IXIITVJXHZGMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-14-5-7-15(8-6-14)24(21,22)19-12-11-18(9-3-4-10-18)16(19)13-17(20)23-2/h5-8,16H,3-4,9-13H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate?
methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate has a molecular weight of 351.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonan-1-yl]acetate is sourced from PubChem (CID 177217630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).