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

C85H68Cl2N12O31S12 — CID 159261561

About 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

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 (PubChem CID 159261561) has the molecular formula C85H68Cl2N12O31S12 and a molecular weight of 2209.24 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159261561
• Molecular Formula: C85H68Cl2N12O31S12
• Molecular Weight: 2209.24 g/mol
• Exact Mass: 2206.01
• IUPAC Name: 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
• SMILES: CCc1c[nH]c(=O)n1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.Cc1[nH]c(=O)n(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)c1Cl.Cc1csc(=O)n1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=C1C=CC(=O)N1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=c1scc(Cl)n1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2
• InChI: InChI=1S/C18H17N3O6S2.C17H14ClN3O6S2.C17H12N2O7S2.C17H14N2O6S3.C16H11ClN2O6S3/c1-2-12-9-19-18(23)21(12)6-5-11-8-13(16-17(15(11)22)27-10-26-16)20-29(24,25)14-4-3-7-28-14;1-9-16(18)21(17(23)19-9)5-4-10-7-11(14-15(13(10)22)27-8-26-14)20-29(24,25)12-3-2-6-28-12;20-12-3-4-13(21)19(12)6-5-10-8-11(16-17(15(10)22)26-9-25-16)18-28(23,24)14-2-1-7-27-14;1-10-8-27-17(21)19(10)5-4-11-7-12(15-16(14(11)20)25-9-24-15)18-28(22,23)13-3-2-6-26-13;17-11-7-27-16(21)19(11)4-3-9-6-10(14-15(13(9)20)25-8-24-14)18-28(22,23)12-2-1-5-26-12/h3-9,20,22H,2,10H2,1H3,(H,19,23);2-7,20,22H,8H2,1H3,(H,19,23);1-8,18,22H,9H2;2-8,18,20H,9H2,1H3;1-7,18,20H,8H2/b6-5+;5-4+;6-5+;5-4+;4-3+
• InChIKey: KWOOURGMPMRDFJ-NPGYEOHWSA-N
• XLogP: 14.24
• TPSA: 581.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2209.24
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1c[nH]c(=O)n1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.Cc1[nH]c(=O)n(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)c1Cl.Cc1csc(=O)n1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=C1C=CC(=O)N1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=c1scc(Cl)n1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.

What is the InChIKey of 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?

The InChIKey is KWOOURGMPMRDFJ-NPGYEOHWSA-N. The full InChI is InChI=1S/C18H17N3O6S2.C17H14ClN3O6S2.C17H12N2O7S2.C17H14N2O6S3.C16H11ClN2O6S3/c1-2-12-9-19-18(23)21(12)6-5-11-8-13(16-17(15(11)22)27-10-26-16)20-29(24,25)14-4-3-7-28-14;1-9-16(18)21(17(23)19-9)5-4-10-7-11(14-15(13(10)22)27-8-26-14)20-29(24,25)12-3-2-6-28-12;20-12-3-4-13(21)19(12)6-5-10-8-11(16-17(15(10)22)26-9-25-16)18-28(23,24)14-2-1-7-27-14;1-10-8-27-17(21)19(10)5-4-11-7-12(15-16(14(11)20)25-9-24-15)18-28(22,23)13-3-2-6-26-13;17-11-7-27-16(21)19(11)4-3-9-6-10(14-15(13(9)20)25-8-24-14)18-28(22,23)12-2-1-5-26-12/h3-9,20,22H,2,10H2,1H3,(H,19,23);2-7,20,22H,8H2,1H3,(H,19,23);1-8,18,22H,9H2;2-8,18,20H,9H2,1H3;1-7,18,20H,8H2/b6-5+;5-4+;6-5+;5-4+;4-3+.

What are the key properties of 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?

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 has a molecular weight of 2209.24 g/mol, XLogP of 14.24, 26 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159261561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).