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

C84H87N5O31S10 — CID 159379366

About 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

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 (PubChem CID 159379366) has the molecular formula C84H87N5O31S10 and a molecular weight of 1983.29 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159379366
• Molecular Formula: C84H87N5O31S10
• Molecular Weight: 1983.29 g/mol
• Exact Mass: 1981.26
• IUPAC Name: 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
• SMILES: CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1C)OCO2.CCOC(=O)CCc1cc(NS(=O)(=O)c2cccs2)c2c(c1C)OCO2.COc1c(/C=C/C(=O)OC(C)(C)C)cc(N(C)S(=O)(=O)c2cccs2)c2c1OCO2.Cc1c(/C=C/C(=O)O)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.Cc1c(CCC(=O)O)cc(NS(=O)(=O)c2cccs2)c2c1OCO2
• InChI: InChI=1S/C20H23NO7S2.C17H19NO6S2.C17H17NO6S2.C15H15NO6S2.C15H13NO6S2/c1-20(2,3)28-15(22)9-8-13-11-14(18-19(17(13)25-5)27-12-26-18)21(4)30(23,24)16-7-6-10-29-16;2*1-3-22-14(19)7-6-12-9-13(17-16(11(12)2)23-10-24-17)18-26(20,21)15-5-4-8-25-15;2*1-9-10(4-5-12(17)18)7-11(15-14(9)21-8-22-15)16-24(19,20)13-3-2-6-23-13/h6-11H,12H2,1-5H3;4-5,8-9,18H,3,6-7,10H2,1-2H3;4-9,18H,3,10H2,1-2H3;2-3,6-7,16H,4-5,8H2,1H3,(H,17,18);2-7,16H,8H2,1H3,(H,17,18)/b9-8+;;7-6+;;5-4+
• InChIKey: LKSBUBPJLJRHNC-JRABYUGQSA-N
• XLogP: 15.20
• TPSA: 477.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1983.29
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1C)OCO2.CCOC(=O)CCc1cc(NS(=O)(=O)c2cccs2)c2c(c1C)OCO2.COc1c(/C=C/C(=O)OC(C)(C)C)cc(N(C)S(=O)(=O)c2cccs2)c2c1OCO2.Cc1c(/C=C/C(=O)O)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.Cc1c(CCC(=O)O)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.

What is the InChIKey of 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?

The InChIKey is LKSBUBPJLJRHNC-JRABYUGQSA-N. The full InChI is InChI=1S/C20H23NO7S2.C17H19NO6S2.C17H17NO6S2.C15H15NO6S2.C15H13NO6S2/c1-20(2,3)28-15(22)9-8-13-11-14(18-19(17(13)25-5)27-12-26-18)21(4)30(23,24)16-7-6-10-29-16;2*1-3-22-14(19)7-6-12-9-13(17-16(11(12)2)23-10-24-17)18-26(20,21)15-5-4-8-25-15;2*1-9-10(4-5-12(17)18)7-11(15-14(9)21-8-22-15)16-24(19,20)13-3-2-6-23-13/h6-11H,12H2,1-5H3;4-5,8-9,18H,3,6-7,10H2,1-2H3;4-9,18H,3,10H2,1-2H3;2-3,6-7,16H,4-5,8H2,1H3,(H,17,18);2-7,16H,8H2,1H3,(H,17,18)/b9-8+;;7-6+;;5-4+.

What are the key properties of 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?

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 has a molecular weight of 1983.29 g/mol, XLogP of 15.20, 30 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159379366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).