2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid

C46H51BrCl2N8O8S2 — CID 165003935

About 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid

2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid (PubChem CID 165003935) has the molecular formula C46H51BrCl2N8O8S2 and a molecular weight of 1058.91 g/mol. Its IUPAC name is 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid.

Molecular Properties

• Compound Name: 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid
• PubChem CID: 165003935
• Molecular Formula: C46H51BrCl2N8O8S2
• Molecular Weight: 1058.91 g/mol
• Exact Mass: 1056.18
• IUPAC Name: 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid
• SMILES: CCN(CCC(=O)O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(-c3c(C)cccc3C)n2)ccn1.CCNCCC(=O)O.Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2ccnc(Br)c2)ccc1Cl
• InChI: InChI=1S/C23H25ClN4O4S.C18H15BrClN3O2S.C5H11NO2/c1-4-28(13-11-21(29)30)20-14-17(10-12-25-20)33(31,32)27-19-9-8-18(24)23(26-19)22-15(2)6-5-7-16(22)3;1-11-4-3-5-12(2)17(11)18-14(20)6-7-16(22-18)23-26(24,25)13-8-9-21-15(19)10-13;1-2-6-4-3-5(7)8/h5-10,12,14H,4,11,13H2,1-3H3,(H,26,27)(H,29,30);3-10H,1-2H3,(H,22,23);6H,2-4H2,1H3,(H,7,8)
• InChIKey: IRFQUULEBQIXPL-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 233.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.91
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid?

The IUPAC name of 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid (CID 165003935) is 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid.

What is the SMILES notation for 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid?

The canonical SMILES for 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid is CCN(CCC(=O)O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(-c3c(C)cccc3C)n2)ccn1.CCNCCC(=O)O.Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2ccnc(Br)c2)ccc1Cl.

What is the InChIKey of 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid?

The InChIKey is IRFQUULEBQIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S.C18H15BrClN3O2S.C5H11NO2/c1-4-28(13-11-21(29)30)20-14-17(10-12-25-20)33(31,32)27-19-9-8-18(24)23(26-19)22-15(2)6-5-7-16(22)3;1-11-4-3-5-12(2)17(11)18-14(20)6-7-16(22-18)23-26(24,25)13-8-9-21-15(19)10-13;1-2-6-4-3-5(7)8/h5-10,12,14H,4,11,13H2,1-3H3,(H,26,27)(H,29,30);3-10H,1-2H3,(H,22,23);6H,2-4H2,1H3,(H,7,8).

What are the key properties of 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid?

2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid has a molecular weight of 1058.91 g/mol, XLogP of 9.56, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]pyridine-4-sulfonamide;3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid;3-(ethylamino)propanoic acid is sourced from PubChem (CID 165003935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).