N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide

C26H28Cl2N2O4S — CID 166044697

About N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide

N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (PubChem CID 166044697) has the molecular formula C26H28Cl2N2O4S and a molecular weight of 535.49 g/mol. Its IUPAC name is N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
• PubChem CID: 166044697
• Molecular Formula: C26H28Cl2N2O4S
• Molecular Weight: 535.49 g/mol
• Exact Mass: 534.11
• IUPAC Name: N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
• SMILES: CS(=O)(=O)NC12CC(COc3ccc4c(c3)CCCC4c3cc(Cl)c(OCCCl)c(C#N)c3)(C1)C2
• InChI: InChI=1S/C26H28Cl2N2O4S/c1-35(31,32)30-26-13-25(14-26,15-26)16-34-20-5-6-22-17(10-20)3-2-4-21(22)18-9-19(12-29)24(23(28)11-18)33-8-7-27/h5-6,9-11,21,30H,2-4,7-8,13-16H2,1H3
• InChIKey: HPBXFUYSGJTDQE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	5.15
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-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?

The IUPAC name of N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (CID 166044697) is N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.

What is the SMILES notation for N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?

The canonical SMILES for N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is CS(=O)(=O)NC12CC(COc3ccc4c(c3)CCCC4c3cc(Cl)c(OCCCl)c(C#N)c3)(C1)C2.

What is the InChIKey of N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?

The InChIKey is HPBXFUYSGJTDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4S/c1-35(31,32)30-26-13-25(14-26,15-26)16-34-20-5-6-22-17(10-20)3-2-4-21(22)18-9-19(12-29)24(23(28)11-18)33-8-7-27/h5-6,9-11,21,30H,2-4,7-8,13-16H2,1H3.

What are the key properties of N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?

N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide has a molecular weight of 535.49 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is sourced from PubChem (CID 166044697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).