N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide

C26H28Cl2N4O4S — CID 146521695

About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide (PubChem CID 146521695) has the molecular formula C26H28Cl2N4O4S and a molecular weight of 563.51 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide
• PubChem CID: 146521695
• Molecular Formula: C26H28Cl2N4O4S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.12
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide
• SMILES: Cc1nc(NS(C)(=O)=O)nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)c1C
• InChI: InChI=1S/C26H28Cl2N4O4S/c1-16-17(2)30-25(32-37(5,33)34)31-23(16)15-36-21-8-6-19(7-9-21)26(3,4)20-12-18(14-29)24(22(28)13-20)35-11-10-27/h6-9,12-13H,10-11,15H2,1-5H3,(H,30,31,32)
• InChIKey: UTUIDHINDYFYIR-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	5.51
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-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide (CID 146521695) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide is Cc1nc(NS(C)(=O)=O)nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)c1C.

What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide?

The InChIKey is UTUIDHINDYFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4S/c1-16-17(2)30-25(32-37(5,33)34)31-23(16)15-36-21-8-6-19(7-9-21)26(3,4)20-12-18(14-29)24(22(28)13-20)35-11-10-27/h6-9,12-13H,10-11,15H2,1-5H3,(H,30,31,32).

What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide?

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide has a molecular weight of 563.51 g/mol, XLogP of 5.51, 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-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dimethylpyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 146521695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).