5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide

C17H15BrClF3N4O2S — CID 59177139

About 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide

5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide (PubChem CID 59177139) has the molecular formula C17H15BrClF3N4O2S and a molecular weight of 511.75 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide
• PubChem CID: 59177139
• Molecular Formula: C17H15BrClF3N4O2S
• Molecular Weight: 511.75 g/mol
• Exact Mass: 509.97
• IUPAC Name: 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide
• SMILES: CCn1c([C@@H](C)NS(=O)(=O)c2cnc(Cl)c(Br)c2)nc2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C17H15BrClF3N4O2S/c1-3-26-14-6-10(17(20,21)22)4-5-13(14)24-16(26)9(2)25-29(27,28)11-7-12(18)15(19)23-8-11/h4-9,25H,3H2,1-2H3/t9-/m1/s1
• InChIKey: MYMYAGGTTXLJHG-SECBINFHSA-N
• XLogP: 4.93
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.75
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide?

The IUPAC name of 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide (CID 59177139) is 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide.

What is the SMILES notation for 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide?

The canonical SMILES for 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide is CCn1c([C@@H](C)NS(=O)(=O)c2cnc(Cl)c(Br)c2)nc2ccc(C(F)(F)F)cc21.

What is the InChIKey of 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide?

The InChIKey is MYMYAGGTTXLJHG-SECBINFHSA-N. The full InChI is InChI=1S/C17H15BrClF3N4O2S/c1-3-26-14-6-10(17(20,21)22)4-5-13(14)24-16(26)9(2)25-29(27,28)11-7-12(18)15(19)23-8-11/h4-9,25H,3H2,1-2H3/t9-/m1/s1.

What are the key properties of 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide?

5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide has a molecular weight of 511.75 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 59177139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).