tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate

C18H19NO7S2 — CID 123342040

IUPACtert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2
InChIInChI=1S/C18H19NO7S2/c1-18(2,3)26-13(20)7-6-11-9-12(16-17(15(11)21)25-10-24-16)19-28(22,23)14-5-4-8-27-14/h4-9,19,21H,10H2,1-3H3
InChIKeyXHDVAUFESRYCLB-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.34
Rot. Bonds5

About tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate

tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (PubChem CID 123342040) has the molecular formula C18H19NO7S2 and a molecular weight of 425.48 g/mol. Its IUPAC name is tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
PubChem CID123342040
Molecular FormulaC18H19NO7S2
Molecular Weight425.48 g/mol
Exact Mass425.06
IUPAC Nametert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2
InChIInChI=1S/C18H19NO7S2/c1-18(2,3)26-13(20)7-6-11-9-12(16-17(15(11)21)25-10-24-16)19-28(22,23)14-5-4-8-27-14/h4-9,19,21H,10H2,1-3H3
InChIKeyXHDVAUFESRYCLB-UHFFFAOYSA-N
XLogP3.34
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (CID 123342040) is tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.
What is the InChIKey of tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The InChIKey is XHDVAUFESRYCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7S2/c1-18(2,3)26-13(20)7-6-11-9-12(16-17(15(11)21)25-10-24-16)19-28(22,23)14-5-4-8-27-14/h4-9,19,21H,10H2,1-3H3.
What are the key properties of tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate has a molecular weight of 425.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is sourced from PubChem (CID 123342040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).