N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide

C25H26Cl2N2O4S — CID 166044532

About N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide

N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (PubChem CID 166044532) has the molecular formula C25H26Cl2N2O4S and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
• PubChem CID: 166044532
• Molecular Formula: C25H26Cl2N2O4S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 520.10
• IUPAC Name: N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
• SMILES: CS(=O)(=O)NC12CC(COc3ccc4c(c3)CCC4c3cc(Cl)c(OCCCl)c(C#N)c3)(C1)C2
• InChI: InChI=1S/C25H26Cl2N2O4S/c1-34(30,31)29-25-12-24(13-25,14-25)15-33-19-3-5-20-16(9-19)2-4-21(20)17-8-18(11-28)23(22(27)10-17)32-7-6-26/h3,5,8-10,21,29H,2,4,6-7,12-15H2,1H3
• InChIKey: PCZRNLIKJHPMPE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	4.76
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-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?

The IUPAC name of N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (CID 166044532) is N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.

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

The canonical SMILES for N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is CS(=O)(=O)NC12CC(COc3ccc4c(c3)CCC4c3cc(Cl)c(OCCCl)c(C#N)c3)(C1)C2.

What is the InChIKey of N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?

The InChIKey is PCZRNLIKJHPMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4S/c1-34(30,31)29-25-12-24(13-25,14-25)15-33-19-3-5-20-16(9-19)2-4-21(20)17-8-18(11-28)23(22(27)10-17)32-7-6-26/h3,5,8-10,21,29H,2,4,6-7,12-15H2,1H3.

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

N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide has a molecular weight of 521.47 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is sourced from PubChem (CID 166044532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).