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

C18H17NO7S2 — CID 123426087

IUPACcyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESO=C(C=Cc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2)OC1CCC1
InChIInChI=1S/C18H17NO7S2/c20-14(26-12-3-1-4-12)7-6-11-9-13(17-18(16(11)21)25-10-24-17)19-28(22,23)15-5-2-8-27-15/h2,5-9,12,19,21H,1,3-4,10H2
InChIKeyRHVPDEMQTVISCE-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.09
Rot. Bonds6

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

cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (PubChem CID 123426087) has the molecular formula C18H17NO7S2 and a molecular weight of 423.47 g/mol. Its IUPAC name is cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namecyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
PubChem CID123426087
Molecular FormulaC18H17NO7S2
Molecular Weight423.47 g/mol
Exact Mass423.04
IUPAC Namecyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESO=C(C=Cc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2)OC1CCC1
InChIInChI=1S/C18H17NO7S2/c20-14(26-12-3-1-4-12)7-6-11-9-13(17-18(16(11)21)25-10-24-17)19-28(22,23)15-5-2-8-27-15/h2,5-9,12,19,21H,1,3-4,10H2
InChIKeyRHVPDEMQTVISCE-UHFFFAOYSA-N
XLogP3.09
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.09
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 cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The IUPAC name of cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (CID 123426087) is cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.
What is the SMILES notation for cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The canonical SMILES for cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is O=C(C=Cc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2)OC1CCC1.
What is the InChIKey of cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The InChIKey is RHVPDEMQTVISCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S2/c20-14(26-12-3-1-4-12)7-6-11-9-13(17-18(16(11)21)25-10-24-17)19-28(22,23)15-5-2-8-27-15/h2,5-9,12,19,21H,1,3-4,10H2.
What are the key properties of cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate has a molecular weight of 423.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is sourced from PubChem (CID 123426087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).