N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide

C25H22Cl2N4O3S — CID 165368352

About N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide

N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 165368352) has the molecular formula C25H22Cl2N4O3S and a molecular weight of 529.45 g/mol. Its IUPAC name is N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 165368352
• Molecular Formula: C25H22Cl2N4O3S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 528.08
• IUPAC Name: N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(C#Cc2cnc(NS(C)(=O)=O)nc2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C25H22Cl2N4O3S/c1-25(2,21-12-19(14-28)23(22(27)13-21)34-11-10-26)20-8-6-17(7-9-20)4-5-18-15-29-24(30-16-18)31-35(3,32)33/h6-9,12-13,15-16H,10-11H2,1-3H3,(H,29,30,31)
• InChIKey: KNUXMQQPYYHTJD-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide (CID 165368352) is N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(C#Cc2cnc(NS(C)(=O)=O)nc2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is KNUXMQQPYYHTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3S/c1-25(2,21-12-19(14-28)23(22(27)13-21)34-11-10-26)20-8-6-17(7-9-20)4-5-18-15-29-24(30-16-18)31-35(3,32)33/h6-9,12-13,15-16H,10-11H2,1-3H3,(H,29,30,31).

What are the key properties of N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide?

N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 529.45 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethynyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 165368352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).