2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide

C24H20Cl2F2N4O3S — CID 138675675

About 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide

2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide (PubChem CID 138675675) has the molecular formula C24H20Cl2F2N4O3S and a molecular weight of 553.42 g/mol. Its IUPAC name is 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
• PubChem CID: 138675675
• Molecular Formula: C24H20Cl2F2N4O3S
• Molecular Weight: 553.42 g/mol
• Exact Mass: 552.06
• IUPAC Name: 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)c(C#Cc2cnc(NC3CCC(O)CC3)nc2)c1F)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C24H20Cl2F2N4O3S/c25-15-2-8-19(26)22(11-15)36(34,35)32-21-10-9-20(27)18(23(21)28)7-1-14-12-29-24(30-13-14)31-16-3-5-17(33)6-4-16/h2,8-13,16-17,32-33H,3-6H2,(H,29,30,31)
• InChIKey: YQVQFZGUWWEVRG-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
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 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide?

The IUPAC name of 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide (CID 138675675) is 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide?

The canonical SMILES for 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(C#Cc2cnc(NC3CCC(O)CC3)nc2)c1F)c1cc(Cl)ccc1Cl.

What is the InChIKey of 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide?

The InChIKey is YQVQFZGUWWEVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F2N4O3S/c25-15-2-8-19(26)22(11-15)36(34,35)32-21-10-9-20(27)18(23(21)28)7-1-14-12-29-24(30-13-14)31-16-3-5-17(33)6-4-16/h2,8-13,16-17,32-33H,3-6H2,(H,29,30,31).

What are the key properties of 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide?

2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide has a molecular weight of 553.42 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 138675675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).