N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C27H32Cl2N2O4S — CID 166044855

About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 166044855) has the molecular formula C27H32Cl2N2O4S and a molecular weight of 551.54 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
• PubChem CID: 166044855
• Molecular Formula: C27H32Cl2N2O4S
• Molecular Weight: 551.54 g/mol
• Exact Mass: 550.15
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCC23CCC(NS(C)(=O)=O)(CC2)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C27H32Cl2N2O4S/c1-25(2,21-14-19(16-30)24(23(29)15-21)34-13-12-28)20-4-6-22(7-5-20)35-18-26-8-10-27(17-26,11-9-26)31-36(3,32)33/h4-7,14-15,31H,8-13,17-18H2,1-3H3
• InChIKey: GMFZUKBSGGIZJV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	5.79
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[2.2.1]heptanyl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 166044855) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]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[2.2.1]heptanyl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CC(C)(c1ccc(OCC23CCC(NS(C)(=O)=O)(CC2)C3)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[2.2.1]heptanyl]methanesulfonamide?

The InChIKey is GMFZUKBSGGIZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O4S/c1-25(2,21-14-19(16-30)24(23(29)15-21)34-13-12-28)20-4-6-22(7-5-20)35-18-26-8-10-27(17-26,11-9-26)31-36(3,32)33/h4-7,14-15,31H,8-13,17-18H2,1-3H3.

What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 551.54 g/mol, XLogP of 5.79, 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[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 166044855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).