ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate

C16H20N2O5S — CID 72802146

IUPACethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C1CCOC1C#N
InChIInChI=1S/C16H20N2O5S/c1-3-22-16(19)15(13-8-9-23-14(13)10-17)18-24(20,21)12-6-4-11(2)5-7-12/h4-7,13-15,18H,3,8-9H2,1-2H3
InChIKeyXFMKVOOWZLRFCR-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.13
Rot. Bonds6

About ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate

ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 72802146) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID72802146
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Nameethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C1CCOC1C#N
InChIInChI=1S/C16H20N2O5S/c1-3-22-16(19)15(13-8-9-23-14(13)10-17)18-24(20,21)12-6-4-11(2)5-7-12/h4-7,13-15,18H,3,8-9H2,1-2H3
InChIKeyXFMKVOOWZLRFCR-UHFFFAOYSA-N
XLogP1.13
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid
CID 66932585
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate
CID 90147963
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3S)-2-prop-2-enyloxolan-3-yl]acetate
CID 88972997
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate
CID 90147964
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
methyl 2-[(4-methylphenyl)sulfonylamino]-2-[(2S)-oxolan-2-yl]acetate
CID 101460059
ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate
CID 100978491
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl 3-cyclohexyl-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 15533211
ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 102487273
ethyl (2S)-5-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 102210057
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-trimethylsilyloxyacetate
CID 101187677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate (CID 72802146) is ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate is CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C1CCOC1C#N.
What is the InChIKey of ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is XFMKVOOWZLRFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-3-22-16(19)15(13-8-9-23-14(13)10-17)18-24(20,21)12-6-4-11(2)5-7-12/h4-7,13-15,18H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate?
ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 352.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 72802146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).