N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C25H24ClF3N4O4S — CID 146520555

About N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 146520555) has the molecular formula C25H24ClF3N4O4S and a molecular weight of 569.01 g/mol. Its IUPAC name is N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 146520555
• Molecular Formula: C25H24ClF3N4O4S
• Molecular Weight: 569.01 g/mol
• Exact Mass: 568.12
• IUPAC Name: N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(C#N)c(OCCCl)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H24ClF3N4O4S/c1-24(2,18-12-16(14-30)22(36-11-9-26)21(13-18)25(27,28)29)17-4-6-20(7-5-17)37-15-19-8-10-31-23(32-19)33-38(3,34)35/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,31,32,33)
• InChIKey: QDRKYMRXIZKLNY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.01
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 146520555) is N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(C#N)c(OCCCl)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is QDRKYMRXIZKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4S/c1-24(2,18-12-16(14-30)22(36-11-9-26)21(13-18)25(27,28)29)17-4-6-20(7-5-17)37-15-19-8-10-31-23(32-19)33-38(3,34)35/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,31,32,33).

What are the key properties of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 569.01 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 146520555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).