N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide

C26H30Cl2N2O4S — CID 166044882

About N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide

N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide (PubChem CID 166044882) has the molecular formula C26H30Cl2N2O4S and a molecular weight of 537.51 g/mol. Its IUPAC name is N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide
• PubChem CID: 166044882
• Molecular Formula: C26H30Cl2N2O4S
• Molecular Weight: 537.51 g/mol
• Exact Mass: 536.13
• IUPAC Name: N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCC23CC(CNS(C)(=O)=O)(C2)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C26H30Cl2N2O4S/c1-24(2,20-10-18(12-29)23(22(28)11-20)33-9-8-27)19-4-6-21(7-5-19)34-17-26-13-25(14-26,15-26)16-30-35(3,31)32/h4-7,10-11,30H,8-9,13-17H2,1-3H3
• InChIKey: RQQUDUZYGOILLT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide (CID 166044882) is N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide is CC(C)(c1ccc(OCC23CC(CNS(C)(=O)=O)(C2)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide?

The InChIKey is RQQUDUZYGOILLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O4S/c1-24(2,20-10-18(12-29)23(22(28)11-20)33-9-8-27)19-4-6-21(7-5-19)34-17-26-13-25(14-26,15-26)16-30-35(3,31)32/h4-7,10-11,30H,8-9,13-17H2,1-3H3.

What are the key properties of N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide?

N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide has a molecular weight of 537.51 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide is sourced from PubChem (CID 166044882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).