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

C17H15BrClF3N4O2S — CID 59177139

IUPAC5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2cnc(Cl)c(Br)c2)nc2ccc(C(F)(F)F)cc21
InChIInChI=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
InChIKeyMYMYAGGTTXLJHG-SECBINFHSA-N
MW511.75 g/mol
LogP4.93
Rot. Bonds5

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 Name5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide
PubChem CID59177139
Molecular FormulaC17H15BrClF3N4O2S
Molecular Weight511.75 g/mol
Exact Mass509.97
IUPAC Name5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2cnc(Cl)c(Br)c2)nc2ccc(C(F)(F)F)cc21
InChIInChI=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
InChIKeyMYMYAGGTTXLJHG-SECBINFHSA-N
XLogP4.93
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.75
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).