tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid

C83H74N8O38S12 — CID 158160733

About tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid

tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid (PubChem CID 158160733) has the molecular formula C83H74N8O38S12 and a molecular weight of 2176.33 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid
• PubChem CID: 158160733
• Molecular Formula: C83H74N8O38S12
• Molecular Weight: 2176.33 g/mol
• Exact Mass: 2174.08
• IUPAC Name: tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid
• SMILES: CC(C)(C)OC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.CN1CC(=O)N(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.O=C(O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=C(O)CCc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=C1COC(=O)N1CCc1cc(N(SOOc2cccs2)S(=O)(=O)c2cccs2)c2c(c1O)OCO2
• InChI: InChI=1S/C20H16N2O10S4.C18H19NO7S2.C17H15N3O7S2.C14H13NO7S2.C14H11NO7S2/c23-14-10-28-20(25)21(14)6-5-12-9-13(18-19(17(12)24)30-11-29-18)22(35-32-31-15-3-1-7-33-15)36(26,27)16-4-2-8-34-16;1-18(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;1-19-8-12(21)20(17(19)23)5-4-10-7-11(15-16(14(10)22)27-9-26-15)18-29(24,25)13-3-2-6-28-13;2*16-10(17)4-3-8-6-9(13-14(12(8)18)22-7-21-13)15-24(19,20)11-2-1-5-23-11/h1-4,7-9,24H,5-6,10-11H2;4-9,19,21H,10H2,1-3H3;2-7,18,22H,8-9H2,1H3;1-2,5-6,15,18H,3-4,7H2,(H,16,17);1-6,15,18H,7H2,(H,16,17)/b;7-6+;5-4+;;4-3+
• InChIKey: FWFVTLNBMPHNKR-XWSRTMEDSA-N
• XLogP: 12.80
• TPSA: 622.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 43
• Rotatable Bonds: 31
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.33
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid?

The IUPAC name of tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid (CID 158160733) is tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid.

What is the SMILES notation for tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid?

The canonical SMILES for tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid is CC(C)(C)OC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.CN1CC(=O)N(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.O=C(O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=C(O)CCc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=C1COC(=O)N1CCc1cc(N(SOOc2cccs2)S(=O)(=O)c2cccs2)c2c(c1O)OCO2.

What is the InChIKey of tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid?

The InChIKey is FWFVTLNBMPHNKR-XWSRTMEDSA-N. The full InChI is InChI=1S/C20H16N2O10S4.C18H19NO7S2.C17H15N3O7S2.C14H13NO7S2.C14H11NO7S2/c23-14-10-28-20(25)21(14)6-5-12-9-13(18-19(17(12)24)30-11-29-18)22(35-32-31-15-3-1-7-33-15)36(26,27)16-4-2-8-34-16;1-18(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;1-19-8-12(21)20(17(19)23)5-4-10-7-11(15-16(14(10)22)27-9-26-15)18-29(24,25)13-3-2-6-28-13;2*16-10(17)4-3-8-6-9(13-14(12(8)18)22-7-21-13)15-24(19,20)11-2-1-5-23-11/h1-4,7-9,24H,5-6,10-11H2;4-9,19,21H,10H2,1-3H3;2-7,18,22H,8-9H2,1H3;1-2,5-6,15,18H,3-4,7H2,(H,16,17);1-6,15,18H,7H2,(H,16,17)/b;7-6+;5-4+;;4-3+.

What are the key properties of tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid?

tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid has a molecular weight of 2176.33 g/mol, XLogP of 12.80, 31 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[4-hydroxy-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-ylperoxysulfanylthiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid;(E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 158160733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).