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

C22H20Cl2N4O4S — CID 170403534

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

N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170403534) has the molecular formula C22H20Cl2N4O4S and a molecular weight of 507.40 g/mol. Its IUPAC name is N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 170403534
• Molecular Formula: C22H20Cl2N4O4S
• Molecular Weight: 507.40 g/mol
• Exact Mass: 506.06
• IUPAC Name: N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1nccc(COc2ccc(Cc3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1
• InChI: InChI=1S/C22H20Cl2N4O4S/c1-33(29,30)28-22-26-8-6-18(27-22)14-32-19-4-2-15(3-5-19)10-16-11-17(13-25)21(20(24)12-16)31-9-7-23/h2-6,8,11-12H,7,9-10,14H2,1H3,(H,26,27,28)
• InChIKey: CCNWQCIQLUMHNV-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	4.16
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-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170403534) is N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

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

The canonical SMILES for N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nccc(COc2ccc(Cc3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1.

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

The InChIKey is CCNWQCIQLUMHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O4S/c1-33(29,30)28-22-26-8-6-18(27-22)14-32-19-4-2-15(3-5-19)10-16-11-17(13-25)21(20(24)12-16)31-9-7-23/h2-6,8,11-12H,7,9-10,14H2,1H3,(H,26,27,28).

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

N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 507.40 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170403534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).