1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

C125H82BrCl13F4N20O32S13 — CID 158899853

About 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (PubChem CID 158899853) has the molecular formula C125H82BrCl13F4N20O32S13 and a molecular weight of 3409.79 g/mol. Its IUPAC name is 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• PubChem CID: 158899853
• Molecular Formula: C125H82BrCl13F4N20O32S13
• Molecular Weight: 3409.79 g/mol
• Exact Mass: 3399.68
• IUPAC Name: 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• SMILES: NOOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc1)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Cl)cc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C24H20Cl2N4O5S2.C21H12Cl2F3N3O5S2.C20H12BrCl2N3O5S2.C20H12Cl3N3O5S2.C20H12Cl2FN3O5S2.C20H14Cl2N4O7S3/c25-19-13-21(36-22(19)26)37(34,35)28-24(33)27-15-3-5-16(6-4-15)30-20(31)12-14-11-17(29-9-1-2-10-29)7-8-18(14)23(30)32;22-15-9-17(35-18(15)23)36(33,34)28-20(32)27-12-3-5-13(6-4-12)29-16(30)7-10-1-2-11(21(24,25)26)8-14(10)19(29)31;2*21-11-2-1-10-7-16(27)26(19(28)14(10)8-11)13-5-3-12(4-6-13)24-20(29)25-33(30,31)17-9-15(22)18(23)32-17;21-15-9-17(32-18(15)22)33(30,31)25-20(29)24-12-3-5-13(6-4-12)26-16(27)7-10-1-2-11(23)8-14(10)19(26)28;21-15-9-17(34-18(15)22)36(30,31)25-20(29)24-11-2-4-12(5-3-11)26-16(27)7-10-1-6-13(35-33-32-23)8-14(10)19(26)28/h3-8,11,13H,1-2,9-10,12H2,(H2,27,28,33);1-6,8-9H,7H2,(H2,27,28,32);3*1-6,8-9H,7H2,(H2,24,25,29);1-6,8-9H,7,23H2,(H2,24,25,29)
• InChIKey: JFHITQPBMINONM-UHFFFAOYSA-N
• XLogP: 28.77
• TPSA: 723.62 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3409.79
LogP ≤ 5	28.77
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The IUPAC name of 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (CID 158899853) is 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

What is the SMILES notation for 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The canonical SMILES for 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is NOOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc1)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Cl)cc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The InChIKey is JFHITQPBMINONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O5S2.C21H12Cl2F3N3O5S2.C20H12BrCl2N3O5S2.C20H12Cl3N3O5S2.C20H12Cl2FN3O5S2.C20H14Cl2N4O7S3/c25-19-13-21(36-22(19)26)37(34,35)28-24(33)27-15-3-5-16(6-4-15)30-20(31)12-14-11-17(29-9-1-2-10-29)7-8-18(14)23(30)32;22-15-9-17(35-18(15)23)36(33,34)28-20(32)27-12-3-5-13(6-4-12)29-16(30)7-10-1-2-11(21(24,25)26)8-14(10)19(29)31;2*21-11-2-1-10-7-16(27)26(19(28)14(10)8-11)13-5-3-12(4-6-13)24-20(29)25-33(30,31)17-9-15(22)18(23)32-17;21-15-9-17(32-18(15)22)33(30,31)25-20(29)24-12-3-5-13(6-4-12)26-16(27)7-10-1-2-11(23)8-14(10)19(26)28;21-15-9-17(34-18(15)22)36(30,31)25-20(29)24-11-2-4-12(5-3-11)26-16(27)7-10-1-6-13(35-33-32-23)8-14(10)19(26)28/h3-8,11,13H,1-2,9-10,12H2,(H2,27,28,33);1-6,8-9H,7H2,(H2,27,28,32);3*1-6,8-9H,7H2,(H2,24,25,29);1-6,8-9H,7,23H2,(H2,24,25,29).

What are the key properties of 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea has a molecular weight of 3409.79 g/mol, XLogP of 28.77, 28 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 158899853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).