tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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

C91H91N5O35S10 — CID 162109754

About tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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

tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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 162109754) has the molecular formula C91H91N5O35S10 and a molecular weight of 2135.40 g/mol. Its IUPAC name is tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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 Name: tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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: 162109754
• Molecular Formula: C91H91N5O35S10
• Molecular Weight: 2135.40 g/mol
• Exact Mass: 2133.27
• IUPAC Name: tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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
• SMILES: CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2.COc1c(/C=C/C(=O)OC(C)(C)C)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.COc1c(/C=C/C(=O)OC2CC2)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.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
• InChI: InChI=1S/C19H19NO7S2.C19H21NO7S2.2C18H17NO7S2.C17H17NO7S2/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;1-19(2,3)27-14(21)8-7-12-10-13(17-18(16(12)24-4)26-11-25-17)20-29(22,23)15-6-5-9-28-15;1-23-16-11(4-7-14(20)26-12-5-6-12)9-13(17-18(16)25-10-24-17)19-28(21,22)15-3-2-8-27-15;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;1-3-23-13(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;5-10,20H,11H2,1-4H3;2-4,7-9,12,19H,5-6,10H2,1H3;2,5-9,12,19,21H,1,3-4,10H2;4-9,18H,3,10H2,1-2H3/b2*8-7+;7-4+;2*7-6+
• InChIKey: ZFZKBDNDHXHHAW-UHYSKSTPSA-N
• XLogP: 16.00
• TPSA: 511.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 33
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2135.40
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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 tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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 162109754) is tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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 tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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 tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2.COc1c(/C=C/C(=O)OC(C)(C)C)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.COc1c(/C=C/C(=O)OC2CC2)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.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 tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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 ZFZKBDNDHXHHAW-UHYSKSTPSA-N. The full InChI is InChI=1S/C19H19NO7S2.C19H21NO7S2.2C18H17NO7S2.C17H17NO7S2/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;1-19(2,3)27-14(21)8-7-12-10-13(17-18(16(12)24-4)26-11-25-17)20-29(22,23)15-6-5-9-28-15;1-23-16-11(4-7-14(20)26-12-5-6-12)9-13(17-18(16)25-10-24-17)19-28(21,22)15-3-2-8-27-15;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;1-3-23-13(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;5-10,20H,11H2,1-4H3;2-4,7-9,12,19H,5-6,10H2,1H3;2,5-9,12,19,21H,1,3-4,10H2;4-9,18H,3,10H2,1-2H3/b2*8-7+;7-4+;2*7-6+.

What are the key properties of tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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?

tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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 2135.40 g/mol, XLogP of 16.00, 33 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (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;cyclopropyl (E)-3-[4-methoxy-7-(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 162109754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).