N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate

C80H103Br4ClF5N33O22S5 — CID 161186931

About N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate

N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate (PubChem CID 161186931) has the molecular formula C80H103Br4ClF5N33O22S5 and a molecular weight of 2489.31 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate
• PubChem CID: 161186931
• Molecular Formula: C80H103Br4ClF5N33O22S5
• Molecular Weight: 2489.31 g/mol
• Exact Mass: 2483.29
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate
• SMILES: CC(C)OS(=O)(=O)N1CC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CC(C)OS(=O)(=O)N1CC[C@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CN(C)S(=O)(=O)N1CC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CN(C)S(=O)(=O)N1CC[C@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.NS(=O)(=O)N1CC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Cl)c2)NO)C1
• InChI: InChI=1S/2C17H22BrFN6O5S.2C16H21BrFN7O4S.C14H17ClFN7O4S/c2*1-10(2)29-31(27,28)25-6-5-11(9-25)8-20-16-15(23-30-24-16)17(22-26)21-12-3-4-14(19)13(18)7-12;2*1-24(2)30(27,28)25-6-5-10(9-25)8-19-15-14(22-29-23-15)16(21-26)20-11-3-4-13(18)12(17)7-11;15-10-5-9(1-2-11(10)16)19-14(20-24)12-13(22-27-21-12)18-6-8-3-4-23(7-8)28(17,25)26/h2*3-4,7,10-11,26H,5-6,8-9H2,1-2H3,(H,20,24)(H,21,22);2*3-4,7,10,26H,5-6,8-9H2,1-2H3,(H,19,23)(H,20,21);1-2,5,8,24H,3-4,6-7H2,(H,18,22)(H,19,20)(H2,17,25,26)/t2*11-;2*10-;8-/m10100/s1
• InChIKey: UTEXXBPEJGAXKY-FRHBQZJWSA-N
• XLogP: 8.86
• TPSA: 715.71 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2489.31
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate (CID 161186931) is N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate is CC(C)OS(=O)(=O)N1CC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CC(C)OS(=O)(=O)N1CC[C@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CN(C)S(=O)(=O)N1CC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CN(C)S(=O)(=O)N1CC[C@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.NS(=O)(=O)N1CC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Cl)c2)NO)C1.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate?

The InChIKey is UTEXXBPEJGAXKY-FRHBQZJWSA-N. The full InChI is InChI=1S/2C17H22BrFN6O5S.2C16H21BrFN7O4S.C14H17ClFN7O4S/c2*1-10(2)29-31(27,28)25-6-5-11(9-25)8-20-16-15(23-30-24-16)17(22-26)21-12-3-4-14(19)13(18)7-12;2*1-24(2)30(27,28)25-6-5-10(9-25)8-19-15-14(22-29-23-15)16(21-26)20-11-3-4-13(18)12(17)7-11;15-10-5-9(1-2-11(10)16)19-14(20-24)12-13(22-27-21-12)18-6-8-3-4-23(7-8)28(17,25)26/h2*3-4,7,10-11,26H,5-6,8-9H2,1-2H3,(H,20,24)(H,21,22);2*3-4,7,10,26H,5-6,8-9H2,1-2H3,(H,19,23)(H,20,21);1-2,5,8,24H,3-4,6-7H2,(H,18,22)(H,19,20)(H2,17,25,26)/t2*11-;2*10-;8-/m10100/s1.

What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate?

N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate has a molecular weight of 2489.31 g/mol, XLogP of 8.86, 36 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide;propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate;propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]pyrrolidine-1-sulfonate is sourced from PubChem (CID 161186931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).