N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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

C79H70ClN11O33S10 — CID 161069435

IUPACN-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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
SMILESCN1CC(=O)N(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.CN1CCN(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.Cn1cc(Cl)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
InChIInChI=1S/C17H14ClN3O6S2.C17H15N3O7S2.C17H17N3O6S2.C14H13NO7S2.C14H11NO7S2/c1-20-8-12(18)21(17(20)23)5-4-10-7-11(15-16(14(10)22)27-9-26-15)19-29(24,25)13-3-2-6-28-13;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;1-19-6-7-20(17(19)22)5-4-11-9-12(15-16(14(11)21)26-10-25-15)18-28(23,24)13-3-2-8-27-13;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/h2-8,19,22H,9H2,1H3;2-7,18,22H,8-9H2,1H3;2-5,8-9,18,21H,6-7,10H2,1H3;1-2,5-6,15,18H,3-4,7H2,(H,16,17);1-6,15,18H,7H2,(H,16,17)/b3*5-4+;;4-3+
InChIKeyUELPINBXYXSWMB-LGPMZDODSA-N
MW2057.60 g/mol
LogP11.02
Rot. Bonds26

About N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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

N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 161069435) has the molecular formula C79H70ClN11O33S10 and a molecular weight of 2057.60 g/mol. Its IUPAC name is N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 NameN-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 CID161069435
Molecular FormulaC79H70ClN11O33S10
Molecular Weight2057.60 g/mol
Exact Mass2055.10
IUPAC NameN-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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
SMILESCN1CC(=O)N(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.CN1CCN(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.Cn1cc(Cl)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
InChIInChI=1S/C17H14ClN3O6S2.C17H15N3O7S2.C17H17N3O6S2.C14H13NO7S2.C14H11NO7S2/c1-20-8-12(18)21(17(20)23)5-4-10-7-11(15-16(14(10)22)27-9-26-15)19-29(24,25)13-3-2-6-28-13;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;1-19-6-7-20(17(19)22)5-4-11-9-12(15-16(14(11)21)26-10-25-15)18-28(23,24)13-3-2-8-27-13;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/h2-8,19,22H,9H2,1H3;2-7,18,22H,8-9H2,1H3;2-5,8-9,18,21H,6-7,10H2,1H3;1-2,5-6,15,18H,3-4,7H2,(H,16,17);1-6,15,18H,7H2,(H,16,17)/b3*5-4+;;4-3+
InChIKeyUELPINBXYXSWMB-LGPMZDODSA-N
XLogP11.02
TPSA590.00 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds26
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002057.60
LogP ≤ 511.02
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

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'}

Analyze N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 161069435) is N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 CN1CC(=O)N(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.CN1CCN(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.Cn1cc(Cl)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.
What is the InChIKey of N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 UELPINBXYXSWMB-LGPMZDODSA-N. The full InChI is InChI=1S/C17H14ClN3O6S2.C17H15N3O7S2.C17H17N3O6S2.C14H13NO7S2.C14H11NO7S2/c1-20-8-12(18)21(17(20)23)5-4-10-7-11(15-16(14(10)22)27-9-26-15)19-29(24,25)13-3-2-6-28-13;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;1-19-6-7-20(17(19)22)5-4-11-9-12(15-16(14(11)21)26-10-25-15)18-28(23,24)13-3-2-8-27-13;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/h2-8,19,22H,9H2,1H3;2-7,18,22H,8-9H2,1H3;2-5,8-9,18,21H,6-7,10H2,1H3;1-2,5-6,15,18H,3-4,7H2,(H,16,17);1-6,15,18H,7H2,(H,16,17)/b3*5-4+;;4-3+.
What are the key properties of N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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?
N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 2057.60 g/mol, XLogP of 11.02, 26 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(E)-2-(5-chloro-3-methyl-2-oxoimidazol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-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 161069435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).