ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate

C18H23NO6S — CID 89292140

IUPACethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate
SMILESC=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1ccc(OCC(=O)OCC)c(C)c1
InChIInChI=1S/C18H23NO6S/c1-5-13-10-18(13,4)17(21)19-26(22,23)14-7-8-15(12(3)9-14)25-11-16(20)24-6-2/h5,7-9,13H,1,6,10-11H2,2-4H3,(H,19,21)/t13-,18+/m1/s1
InChIKeyZRUVBZKFWPBVPU-ACJLOTCBSA-N
MW381.45 g/mol
LogP1.95
Rot. Bonds8

About ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate

ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate (PubChem CID 89292140) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate
PubChem CID89292140
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Nameethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate
SMILESC=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1ccc(OCC(=O)OCC)c(C)c1
InChIInChI=1S/C18H23NO6S/c1-5-13-10-18(13,4)17(21)19-26(22,23)14-7-8-15(12(3)9-14)25-11-16(20)24-6-2/h5,7-9,13H,1,6,10-11H2,2-4H3,(H,19,21)/t13-,18+/m1/s1
InChIKeyZRUVBZKFWPBVPU-ACJLOTCBSA-N
XLogP1.95
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate (CID 89292140) is ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate is C=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1ccc(OCC(=O)OCC)c(C)c1.
What is the InChIKey of ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate?
The InChIKey is ZRUVBZKFWPBVPU-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-5-13-10-18(13,4)17(21)19-26(22,23)14-7-8-15(12(3)9-14)25-11-16(20)24-6-2/h5,7-9,13H,1,6,10-11H2,2-4H3,(H,19,21)/t13-,18+/m1/s1.
What are the key properties of ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate?
ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate has a molecular weight of 381.45 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 89292140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).