N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide

C24H25Cl2N3O5S — CID 146521673

About N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 146521673) has the molecular formula C24H25Cl2N3O5S and a molecular weight of 538.45 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
• PubChem CID: 146521673
• Molecular Formula: C24H25Cl2N3O5S
• Molecular Weight: 538.45 g/mol
• Exact Mass: 537.09
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
• SMILES: CC(Cl)COc1c(Cl)cc(C(C)(C)c2ccc(OCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N
• InChI: InChI=1S/C24H25Cl2N3O5S/c1-15(25)12-33-22-16(11-27)9-18(10-21(22)26)24(2,3)17-5-7-20(8-6-17)32-13-19-14-34-23(28-19)29-35(4,30)31/h5-10,14-15H,12-13H2,1-4H3,(H,28,29)
• InChIKey: XSXLFBVVFHLJPP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 114.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 146521673) is N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is CC(Cl)COc1c(Cl)cc(C(C)(C)c2ccc(OCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N.

What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?

The InChIKey is XSXLFBVVFHLJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5S/c1-15(25)12-33-22-16(11-27)9-18(10-21(22)26)24(2,3)17-5-7-20(8-6-17)32-13-19-14-34-23(28-19)29-35(4,30)31/h5-10,14-15H,12-13H2,1-4H3,(H,28,29).

What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?

N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 538.45 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 146521673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).