cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate

C71H70N4O28S8 — CID 157449551

IUPACcyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2.CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2.COc1c(/C=C/C(=O)OC2CCC2)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.O=C(/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2)OC1CCC1
InChIInChI=1S/C19H19NO7S2.C18H17NO7S2.2C17H17NO7S2/c1-24-17-12(7-8-15(21)27-13-4-2-5-13)10-14(18-19(17)26-11-25-18)20-29(22,23)16-6-3-9-28-16;20-14(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;1-3-23-14(19)7-6-11-12(18-27(20,21)15-5-4-8-26-15)9-13-17(16(11)22-2)25-10-24-13;1-3-23-13(19)7-6-11-9-12(16-17(15(11)22-2)25-10-24-16)18-27(20,21)14-5-4-8-26-14/h3,6-10,13,20H,2,4-5,11H2,1H3;2,5-9,12,19,21H,1,3-4,10H2;2*4-9,18H,3,10H2,1-2H3/b8-7+;3*7-6+
InChIKeyBSQFRTURLONXFA-ZHTYRXLKSA-N
MW1683.88 g/mol
LogP12.21
Rot. Bonds27

About cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate

cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (PubChem CID 157449551) has the molecular formula C71H70N4O28S8 and a molecular weight of 1683.88 g/mol. Its IUPAC name is cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namecyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
PubChem CID157449551
Molecular FormulaC71H70N4O28S8
Molecular Weight1683.88 g/mol
Exact Mass1682.19
IUPAC Namecyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2.CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2.COc1c(/C=C/C(=O)OC2CCC2)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.O=C(/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2)OC1CCC1
InChIInChI=1S/C19H19NO7S2.C18H17NO7S2.2C17H17NO7S2/c1-24-17-12(7-8-15(21)27-13-4-2-5-13)10-14(18-19(17)26-11-25-18)20-29(22,23)16-6-3-9-28-16;20-14(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;1-3-23-14(19)7-6-11-12(18-27(20,21)15-5-4-8-26-15)9-13-17(16(11)22-2)25-10-24-13;1-3-23-13(19)7-6-11-9-12(16-17(15(11)22-2)25-10-24-16)18-27(20,21)14-5-4-8-26-14/h3,6-10,13,20H,2,4-5,11H2,1H3;2,5-9,12,19,21H,1,3-4,10H2;2*4-9,18H,3,10H2,1-2H3/b8-7+;3*7-6+
InChIKeyBSQFRTURLONXFA-ZHTYRXLKSA-N
XLogP12.21
TPSA411.64 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001683.88
LogP ≤ 512.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 76285591
tert-butyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 76285736
cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 76285890
Tert-butyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 123342040
Cyclobutyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 123426087
Ethyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 124033247
cyclopropyl (E)-3-[7-(benzenesulfonamido)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide;N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
CID 157482479
ethyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoate;ethyl 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoate;ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 157714411
tert-butyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;tert-butyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclopropyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;N-[6-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-7-hydroxy-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide
CID 157952544
ethyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoate;ethyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoate;ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 158579728
N-[6-[(E)-2-(4-chloro-5-methyl-2-oxo-1H-imidazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(4-ethyl-2-oxo-1H-imidazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
CID 159261561
tert-butyl (E)-3-[4-methoxy-7-[methyl(thiophen-2-ylsulfonyl)amino]-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoate;ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 159379366

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The IUPAC name of cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (CID 157449551) is cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.
What is the SMILES notation for cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The canonical SMILES for cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2.CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2.COc1c(/C=C/C(=O)OC2CCC2)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.O=C(/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2)OC1CCC1.
What is the InChIKey of cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The InChIKey is BSQFRTURLONXFA-ZHTYRXLKSA-N. The full InChI is InChI=1S/C19H19NO7S2.C18H17NO7S2.2C17H17NO7S2/c1-24-17-12(7-8-15(21)27-13-4-2-5-13)10-14(18-19(17)26-11-25-18)20-29(22,23)16-6-3-9-28-16;20-14(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;1-3-23-14(19)7-6-11-12(18-27(20,21)15-5-4-8-26-15)9-13-17(16(11)22-2)25-10-24-13;1-3-23-13(19)7-6-11-9-12(16-17(15(11)22-2)25-10-24-16)18-27(20,21)14-5-4-8-26-14/h3,6-10,13,20H,2,4-5,11H2,1H3;2,5-9,12,19,21H,1,3-4,10H2;2*4-9,18H,3,10H2,1-2H3/b8-7+;3*7-6+.
What are the key properties of cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate has a molecular weight of 1683.88 g/mol, XLogP of 12.21, 27 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is sourced from PubChem (CID 157449551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).