ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate

C18H24N2O6S — CID 173228111

IUPACethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate
SMILESCCOS(=O)(=O)C=Cc1c(C#N)cccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O6S/c1-5-25-27(22,23)12-9-15-14(13-19)7-6-8-16(15)24-11-10-20-17(21)26-18(2,3)4/h6-9,12H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyUWIIJQCBPFAADZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.80
Rot. Bonds8

About ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate

ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate (PubChem CID 173228111) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate
PubChem CID173228111
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Nameethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate
SMILESCCOS(=O)(=O)C=Cc1c(C#N)cccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O6S/c1-5-25-27(22,23)12-9-15-14(13-19)7-6-8-16(15)24-11-10-20-17(21)26-18(2,3)4/h6-9,12H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyUWIIJQCBPFAADZ-UHFFFAOYSA-N
XLogP2.80
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate?
The IUPAC name of ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate (CID 173228111) is ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate.
What is the SMILES notation for ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate?
The canonical SMILES for ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate is CCOS(=O)(=O)C=Cc1c(C#N)cccc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate?
The InChIKey is UWIIJQCBPFAADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-5-25-27(22,23)12-9-15-14(13-19)7-6-8-16(15)24-11-10-20-17(21)26-18(2,3)4/h6-9,12H,5,10-11H2,1-4H3,(H,20,21).
What are the key properties of ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate?
ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate has a molecular weight of 396.47 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]ethenesulfonate is sourced from PubChem (CID 173228111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).