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

C121H84BrCl8FN20O32S13 — CID 157237452

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

1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 157237452) has the molecular formula C121H84BrCl8FN20O32S13 and a molecular weight of 3129.51 g/mol. Its IUPAC name is 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-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-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
• PubChem CID: 157237452
• Molecular Formula: C121H84BrCl8FN20O32S13
• Molecular Weight: 3129.51 g/mol
• Exact Mass: 3121.86
• IUPAC Name: 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
• SMILES: CNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.NOOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Cl)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C21H17ClN4O5S2.C20H13BrClN3O5S2.2C20H13Cl2N3O5S2.C20H13ClFN3O5S2.C20H15ClN4O7S3/c1-23-14-4-7-16-12(10-14)11-18(27)26(20(16)28)15-5-2-13(3-6-15)24-21(29)25-33(30,31)19-9-8-17(22)32-19;21-12-2-1-11-9-17(26)25(19(27)15(11)10-12)14-5-3-13(4-6-14)23-20(28)24-32(29,30)18-8-7-16(22)31-18;21-12-1-6-15-11(9-12)10-17(26)25(19(15)27)14-4-2-13(3-5-14)23-20(28)24-32(29,30)18-8-7-16(22)31-18;21-12-2-1-11-9-17(26)25(19(27)15(11)10-12)14-5-3-13(4-6-14)23-20(28)24-32(29,30)18-8-7-16(22)31-18;21-16-7-8-18(31-16)32(29,30)24-20(28)23-13-3-5-14(6-4-13)25-17(26)9-11-1-2-12(22)10-15(11)19(25)27;21-16-7-8-18(33-16)35(29,30)24-20(28)23-12-2-4-13(5-3-12)25-17(26)9-11-1-6-14(34-32-31-22)10-15(11)19(25)27/h2-10,23H,11H2,1H3,(H2,24,25,29);1-8,10H,9H2,(H2,23,24,28);1-9H,10H2,(H2,23,24,28);2*1-8,10H,9H2,(H2,23,24,28);1-8,10H,9,22H2,(H2,23,24,28)
• InChIKey: AUUPUTBEEPJKNB-UHFFFAOYSA-N
• XLogP: 23.93
• TPSA: 732.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3129.51
LogP ≤ 5	23.93
H-Bond Donors ≤ 5	14
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-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-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-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (CID 157237452) is 1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-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-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-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-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is CNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.NOOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C(=O)C2.O=C(Nc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(Cl)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is AUUPUTBEEPJKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5S2.C20H13BrClN3O5S2.2C20H13Cl2N3O5S2.C20H13ClFN3O5S2.C20H15ClN4O7S3/c1-23-14-4-7-16-12(10-14)11-18(27)26(20(16)28)15-5-2-13(3-6-15)24-21(29)25-33(30,31)19-9-8-17(22)32-19;21-12-2-1-11-9-17(26)25(19(27)15(11)10-12)14-5-3-13(4-6-14)23-20(28)24-32(29,30)18-8-7-16(22)31-18;21-12-1-6-15-11(9-12)10-17(26)25(19(15)27)14-4-2-13(3-5-14)23-20(28)24-32(29,30)18-8-7-16(22)31-18;21-12-2-1-11-9-17(26)25(19(27)15(11)10-12)14-5-3-13(4-6-14)23-20(28)24-32(29,30)18-8-7-16(22)31-18;21-16-7-8-18(31-16)32(29,30)24-20(28)23-13-3-5-14(6-4-13)25-17(26)9-11-1-2-12(22)10-15(11)19(25)27;21-16-7-8-18(33-16)35(29,30)24-20(28)23-12-2-4-13(5-3-12)25-17(26)9-11-1-6-14(34-32-31-22)10-15(11)19(25)27/h2-10,23H,11H2,1H3,(H2,24,25,29);1-8,10H,9H2,(H2,23,24,28);1-9H,10H2,(H2,23,24,28);2*1-8,10H,9H2,(H2,23,24,28);1-8,10H,9,22H2,(H2,23,24,28).

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

1-[4-(7-aminoperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 3129.51 g/mol, XLogP of 23.93, 28 rotatable bonds, 14 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-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 157237452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).