N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide

C27H29Cl2N5O5S — CID 166044564

About N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide

N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044564) has the molecular formula C27H29Cl2N5O5S and a molecular weight of 606.53 g/mol. Its IUPAC name is N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 166044564
• Molecular Formula: C27H29Cl2N5O5S
• Molecular Weight: 606.53 g/mol
• Exact Mass: 605.13
• IUPAC Name: N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCc2cnc(NS(C)(=O)=O)nc2N2CC(O)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C27H29Cl2N5O5S/c1-27(2,20-10-17(12-30)24(23(29)11-20)38-9-8-28)19-4-6-22(7-5-19)39-16-18-13-31-26(33-40(3,36)37)32-25(18)34-14-21(35)15-34/h4-7,10-11,13,21,35H,8-9,14-16H2,1-3H3,(H,31,32,33)
• InChIKey: JPJXKPSTYOBBPT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 137.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide (CID 166044564) is N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2cnc(NS(C)(=O)=O)nc2N2CC(O)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide?

The InChIKey is JPJXKPSTYOBBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O5S/c1-27(2,20-10-17(12-30)24(23(29)11-20)38-9-8-28)19-4-6-22(7-5-19)39-16-18-13-31-26(33-40(3,36)37)32-25(18)34-14-21(35)15-34/h4-7,10-11,13,21,35H,8-9,14-16H2,1-3H3,(H,31,32,33).

What are the key properties of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide?

N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide has a molecular weight of 606.53 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).