1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea

C125H86BrCl7F7N21O26S13 — CID 161076803

About 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea

1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea (PubChem CID 161076803) has the molecular formula C125H86BrCl7F7N21O26S13 and a molecular weight of 3176.12 g/mol. Its IUPAC name is 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea
• PubChem CID: 161076803
• Molecular Formula: C125H86BrCl7F7N21O26S13
• Molecular Weight: 3176.12 g/mol
• Exact Mass: 3168.93
• IUPAC Name: 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.NOOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Br)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Cl)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H20ClFN4O4S2.C21H16ClFN4O4S2.C20H12BrClFN3O4S2.C20H12Cl2FN3O4S2.C20H12ClF2N3O4S2.C20H14ClFN4O6S3/c25-21-7-8-22(35-21)36(33,34)28-24(32)27-16-3-6-20(19(26)14-16)30-12-9-15-13-17(29-10-1-2-11-29)4-5-18(15)23(30)31;1-24-13-2-4-15-12(10-13)8-9-27(20(15)28)17-5-3-14(11-16(17)23)25-21(29)26-33(30,31)19-7-6-18(22)32-19;2*21-12-2-1-11-7-8-26(19(27)14(11)9-12)16-4-3-13(10-15(16)23)24-20(28)25-32(29,30)18-6-5-17(22)31-18;21-17-5-6-18(31-17)32(29,30)25-20(28)24-13-3-4-16(15(23)10-13)26-8-7-11-1-2-12(22)9-14(11)19(26)27;21-17-5-6-18(33-17)35(29,30)25-20(28)24-12-2-4-16(15(22)9-12)26-8-7-11-1-3-13(34-32-31-23)10-14(11)19(26)27/h3-9,12-14H,1-2,10-11H2,(H2,27,28,32);2-11,24H,1H3,(H2,25,26,29);3*1-10H,(H2,24,25,28);1-10H,23H2,(H2,24,25,28)
• InChIKey: UFJQSEUOERKPJF-UHFFFAOYSA-N
• XLogP: 28.16
• TPSA: 643.37 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 29
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3176.12
LogP ≤ 5	28.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea?

The IUPAC name of 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea (CID 161076803) is 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea.

What is the SMILES notation for 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea?

The canonical SMILES for 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.NOOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Br)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Cl)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea?

The InChIKey is UFJQSEUOERKPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O4S2.C21H16ClFN4O4S2.C20H12BrClFN3O4S2.C20H12Cl2FN3O4S2.C20H12ClF2N3O4S2.C20H14ClFN4O6S3/c25-21-7-8-22(35-21)36(33,34)28-24(32)27-16-3-6-20(19(26)14-16)30-12-9-15-13-17(29-10-1-2-11-29)4-5-18(15)23(30)31;1-24-13-2-4-15-12(10-13)8-9-27(20(15)28)17-5-3-14(11-16(17)23)25-21(29)26-33(30,31)19-7-6-18(22)32-19;2*21-12-2-1-11-7-8-26(19(27)14(11)9-12)16-4-3-13(10-15(16)23)24-20(28)25-32(29,30)18-6-5-17(22)31-18;21-17-5-6-18(31-17)32(29,30)25-20(28)24-13-3-4-16(15(23)10-13)26-8-7-11-1-2-12(22)9-14(11)19(26)27;21-17-5-6-18(33-17)35(29,30)25-20(28)24-12-2-4-16(15(22)9-12)26-8-7-11-1-3-13(34-32-31-23)10-14(11)19(26)27/h3-9,12-14H,1-2,10-11H2,(H2,27,28,32);2-11,24H,1H3,(H2,25,26,29);3*1-10H,(H2,24,25,28);1-10H,23H2,(H2,24,25,28).

What are the key properties of 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea?

1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea has a molecular weight of 3176.12 g/mol, XLogP of 28.16, 29 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 161076803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).