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

C24H25Cl2N3O5S — CID 146520558

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

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide (PubChem CID 146520558) 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-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide
• PubChem CID: 146520558
• Molecular Formula: C24H25Cl2N3O5S
• Molecular Weight: 538.45 g/mol
• Exact Mass: 537.09
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)co1
• InChI: InChI=1S/C24H25Cl2N3O5S/c1-4-35(30,31)29-23-28-19(15-34-23)14-33-20-7-5-17(6-8-20)24(2,3)18-11-16(13-27)22(21(26)12-18)32-10-9-25/h5-8,11-12,15H,4,9-10,14H2,1-3H3,(H,28,29)
• InChIKey: FWDYWOCFKULGOQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 114.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• 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-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide (CID 146520558) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide.

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

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)co1.

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

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

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

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide has a molecular weight of 538.45 g/mol, XLogP of 5.48, 11 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-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 146520558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).