4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid

C53H58F4N10O11S3+2 — CID 21362096

About 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid

4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid (PubChem CID 21362096) has the molecular formula C53H58F4N10O11S3+2 and a molecular weight of 1183.30 g/mol. Its IUPAC name is 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
• PubChem CID: 21362096
• Molecular Formula: C53H58F4N10O11S3+2
• Molecular Weight: 1183.30 g/mol
• Exact Mass: 1182.34
• IUPAC Name: 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)C[n+]3cccc(CONCCSCCNC(=O)c4ccc[n+](CC(=O)Nc5c(C)ccc(S(=O)(=O)Nc6ccc(NNC(=O)C(F)(F)C(F)(F)C(=O)O)cc6)c5C)c4)c3)c2C)cc1
• InChI: InChI=1S/C53H56F4N10O11S3/c1-33-10-14-41(15-11-33)64-80(74,75)43-20-12-34(2)47(36(43)4)60-45(68)30-66-24-6-8-38(28-66)32-78-59-23-27-79-26-22-58-49(70)39-9-7-25-67(29-39)31-46(69)61-48-35(3)13-21-44(37(48)5)81(76,77)65-42-18-16-40(17-19-42)62-63-50(71)52(54,55)53(56,57)51(72)73/h6-21,24-25,28-29,59,62,64-65H,22-23,26-27,30-32H2,1-5H3,(H3-2,58,60,61,63,68,69,70,71,72,73)/p+2
• InChIKey: HSIWDLYYIZEOLW-UHFFFAOYSA-P
• XLogP: 5.67
• TPSA: 287.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1183.30
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?

The IUPAC name of 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid (CID 21362096) is 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid is Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)C[n+]3cccc(CONCCSCCNC(=O)c4ccc[n+](CC(=O)Nc5c(C)ccc(S(=O)(=O)Nc6ccc(NNC(=O)C(F)(F)C(F)(F)C(=O)O)cc6)c5C)c4)c3)c2C)cc1.

What is the InChIKey of 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?

The InChIKey is HSIWDLYYIZEOLW-UHFFFAOYSA-P. The full InChI is InChI=1S/C53H56F4N10O11S3/c1-33-10-14-41(15-11-33)64-80(74,75)43-20-12-34(2)47(36(43)4)60-45(68)30-66-24-6-8-38(28-66)32-78-59-23-27-79-26-22-58-49(70)39-9-7-25-67(29-39)31-46(69)61-48-35(3)13-21-44(37(48)5)81(76,77)65-42-18-16-40(17-19-42)62-63-50(71)52(54,55)53(56,57)51(72)73/h6-21,24-25,28-29,59,62,64-65H,22-23,26-27,30-32H2,1-5H3,(H3-2,58,60,61,63,68,69,70,71,72,73)/p+2.

What are the key properties of 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?

4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid has a molecular weight of 1183.30 g/mol, XLogP of 5.67, 27 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[3-[[2-[3-[2-[2-[[1-[2-[2,6-dimethyl-3-[(4-methylphenyl)sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoic acid is sourced from PubChem (CID 21362096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).