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

C26H30Cl2N2O4S — CID 166044753

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

N-[3-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (PubChem CID 166044753) has the molecular formula C26H30Cl2N2O4S and a molecular weight of 537.51 g/mol. Its IUPAC name is N-[3-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
• PubChem CID: 166044753
• Molecular Formula: C26H30Cl2N2O4S
• Molecular Weight: 537.51 g/mol
• Exact Mass: 536.13
• IUPAC Name: N-[3-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
• SMILES: CC(Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1)C12CC(NS(C)(=O)=O)(C1)C2
• InChI: InChI=1S/C26H30Cl2N2O4S/c1-17(25-14-26(15-25,16-25)30-35(4,31)32)34-21-7-5-19(6-8-21)24(2,3)20-11-18(13-29)23(22(28)12-20)33-10-9-27/h5-8,11-12,17,30H,9-10,14-16H2,1-4H3
• InChIKey: ABBDAXWUIBPPHA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	5.39
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-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?

The IUPAC name of N-[3-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (CID 166044753) is N-[3-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.

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

The canonical SMILES for N-[3-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is CC(Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1)C12CC(NS(C)(=O)=O)(C1)C2.

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

The InChIKey is ABBDAXWUIBPPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O4S/c1-17(25-14-26(15-25,16-25)30-35(4,31)32)34-21-7-5-19(6-8-21)24(2,3)20-11-18(13-29)23(22(28)12-20)33-10-9-27/h5-8,11-12,17,30H,9-10,14-16H2,1-4H3.

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

N-[3-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide has a molecular weight of 537.51 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is sourced from PubChem (CID 166044753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).