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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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

C68H56ClN11O27S8 — CID 159358831

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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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-[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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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 (PubChem CID 159358831) has the molecular formula C68H56ClN11O27S8 and a molecular weight of 1751.23 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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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.

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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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
• PubChem CID: 159358831
• Molecular Formula: C68H56ClN11O27S8
• Molecular Weight: 1751.23 g/mol
• Exact Mass: 1749.08
• 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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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
• 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.O=C1C=C(/N=C\Cc2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C(=O)N1.O=C1COC(=O)N1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2
• InChI: InChI=1S/C18H17N3O6S2.C17H14ClN3O6S2.C17H13N3O7S2.C16H12N2O8S2/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;21-12-7-11(17(23)19-12)18-4-3-9-6-10(15-16(14(9)22)27-8-26-15)20-29(24,25)13-2-1-5-28-13;19-11-7-24-16(21)18(11)4-3-9-6-10(14-15(13(9)20)26-8-25-14)17-28(22,23)12-2-1-5-27-12/h3-9,20,22H,2,10H2,1H3,(H,19,23);2-7,20,22H,8H2,1H3,(H,19,23);1-2,4-7,20,22H,3,8H2,(H,19,21,23);1-6,17,20H,7-8H2/b6-5+;5-4+;18-4-;4-3+
• InChIKey: LIGQPNLGGMHHIF-IQLTXGPBSA-N
• XLogP: 8.80
• TPSA: 520.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1751.23
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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?

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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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 (CID 159358831) 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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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.

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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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?

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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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 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.O=C1C=C(/N=C\Cc2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C(=O)N1.O=C1COC(=O)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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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?

The InChIKey is LIGQPNLGGMHHIF-IQLTXGPBSA-N. The full InChI is InChI=1S/C18H17N3O6S2.C17H14ClN3O6S2.C17H13N3O7S2.C16H12N2O8S2/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;21-12-7-11(17(23)19-12)18-4-3-9-6-10(15-16(14(9)22)27-8-26-15)20-29(24,25)13-2-1-5-28-13;19-11-7-24-16(21)18(11)4-3-9-6-10(14-15(13(9)20)26-8-25-14)17-28(22,23)12-2-1-5-27-12/h3-9,20,22H,2,10H2,1H3,(H,19,23);2-7,20,22H,8H2,1H3,(H,19,23);1-2,4-7,20,22H,3,8H2,(H,19,21,23);1-6,17,20H,7-8H2/b6-5+;5-4+;18-4-;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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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-[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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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 has a molecular weight of 1751.23 g/mol, XLogP of 8.80, 22 rotatable bonds, 11 hydrogen bond donors, and 34 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-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[2-(2,5-dioxopyrrol-3-yl)iminoethyl]-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 is sourced from PubChem (CID 159358831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).