5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide

C21H13ClFN5O2S — CID 170078771

IUPAC5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide
SMILESCc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3ccccc3n2)c1F
InChIInChI=1S/C21H13ClFN5O2S/c1-13-19(10-15(22)11-25-13)31(29,30)28-21-20(23)14(8-9-24-21)6-7-16-12-26-17-4-2-3-5-18(17)27-16/h2-5,8-12H,1H3,(H,24,28)
InChIKeyMAIQXTDHCXZGOZ-UHFFFAOYSA-N
MW453.89 g/mol
LogP3.72
Rot. Bonds3

About 5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide

5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide (PubChem CID 170078771) has the molecular formula C21H13ClFN5O2S and a molecular weight of 453.89 g/mol. Its IUPAC name is 5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide
PubChem CID170078771
Molecular FormulaC21H13ClFN5O2S
Molecular Weight453.89 g/mol
Exact Mass453.05
IUPAC Name5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide
SMILESCc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3ccccc3n2)c1F
InChIInChI=1S/C21H13ClFN5O2S/c1-13-19(10-15(22)11-25-13)31(29,30)28-21-20(23)14(8-9-24-21)6-7-16-12-26-17-4-2-3-5-18(17)27-16/h2-5,8-12H,1H3,(H,24,28)
InChIKeyMAIQXTDHCXZGOZ-UHFFFAOYSA-N
XLogP3.72
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide (CID 170078771) is 5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide is Cc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc3ccccc3n2)c1F.
What is the InChIKey of 5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide?
The InChIKey is MAIQXTDHCXZGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O2S/c1-13-19(10-15(22)11-25-13)31(29,30)28-21-20(23)14(8-9-24-21)6-7-16-12-26-17-4-2-3-5-18(17)27-16/h2-5,8-12H,1H3,(H,24,28).
What are the key properties of 5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide?
5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide has a molecular weight of 453.89 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide is sourced from PubChem (CID 170078771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).