N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide

C28H34Cl2N2O4S — CID 166044810

About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide (PubChem CID 166044810) has the molecular formula C28H34Cl2N2O4S and a molecular weight of 565.56 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide
• PubChem CID: 166044810
• Molecular Formula: C28H34Cl2N2O4S
• Molecular Weight: 565.56 g/mol
• Exact Mass: 564.16
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCC23CCC(NS(C)(=O)=O)(CC2)CC3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C28H34Cl2N2O4S/c1-26(2,22-16-20(18-31)25(24(30)17-22)35-15-14-29)21-4-6-23(7-5-21)36-19-27-8-11-28(12-9-27,13-10-27)32-37(3,33)34/h4-7,16-17,32H,8-15,19H2,1-3H3
• InChIKey: OMHDCJFVFSSZKL-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	6.18
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-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide (CID 166044810) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide is CC(C)(c1ccc(OCC23CCC(NS(C)(=O)=O)(CC2)CC3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide?

The InChIKey is OMHDCJFVFSSZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O4S/c1-26(2,22-16-20(18-31)25(24(30)17-22)35-15-14-29)21-4-6-23(7-5-21)36-19-27-8-11-28(12-9-27,13-10-27)32-37(3,33)34/h4-7,16-17,32H,8-15,19H2,1-3H3.

What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide?

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.2]octanyl]methanesulfonamide has a molecular weight of 565.56 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-bicyclo[2.2.2]octanyl]methanesulfonamide is sourced from PubChem (CID 166044810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).