2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide

C27H24ClN5O2S — CID 71232961

About 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide

2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide (PubChem CID 71232961) has the molecular formula C27H24ClN5O2S and a molecular weight of 518.04 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide
• PubChem CID: 71232961
• Molecular Formula: C27H24ClN5O2S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.13
• IUPAC Name: 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide
• SMILES: CCc1ncnc(-c2ccnc(C)c2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(C)cc2Cl)c1
• InChI: InChI=1S/C27H24ClN5O2S/c1-5-24-22(27(32-16-31-24)21-10-11-29-18(3)13-21)8-7-20-14-25(19(4)30-15-20)33-36(34,35)26-9-6-17(2)12-23(26)28/h6,9-16,33H,5H2,1-4H3
• InChIKey: OOXFHWRJEOTIEN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 97.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide?

The IUPAC name of 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide (CID 71232961) is 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide?

The canonical SMILES for 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide is CCc1ncnc(-c2ccnc(C)c2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(C)cc2Cl)c1.

What is the InChIKey of 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide?

The InChIKey is OOXFHWRJEOTIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2S/c1-5-24-22(27(32-16-31-24)21-10-11-29-18(3)13-21)8-7-20-14-25(19(4)30-15-20)33-36(34,35)26-9-6-17(2)12-23(26)28/h6,9-16,33H,5H2,1-4H3.

What are the key properties of 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide?

2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide has a molecular weight of 518.04 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71232961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).