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

C25H27Cl2N3O5S — CID 146521675

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

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]propane-2-sulfonamide (PubChem CID 146521675) has the molecular formula C25H27Cl2N3O5S and a molecular weight of 552.48 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]propane-2-sulfonamide.

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]propane-2-sulfonamide
• PubChem CID: 146521675
• Molecular Formula: C25H27Cl2N3O5S
• Molecular Weight: 552.48 g/mol
• Exact Mass: 551.10
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)co1
• InChI: InChI=1S/C25H27Cl2N3O5S/c1-16(2)36(31,32)30-24-29-20(15-35-24)14-34-21-7-5-18(6-8-21)25(3,4)19-11-17(13-28)23(22(27)12-19)33-10-9-26/h5-8,11-12,15-16H,9-10,14H2,1-4H3,(H,29,30)
• InChIKey: VEVHPDDHMDEWSN-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 114.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	5.87
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]propane-2-sulfonamide?

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]propane-2-sulfonamide (CID 146521675) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]propane-2-sulfonamide.

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]propane-2-sulfonamide?

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]propane-2-sulfonamide is CC(C)S(=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]propane-2-sulfonamide?

The InChIKey is VEVHPDDHMDEWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O5S/c1-16(2)36(31,32)30-24-29-20(15-35-24)14-34-21-7-5-18(6-8-21)25(3,4)19-11-17(13-28)23(22(27)12-19)33-10-9-26/h5-8,11-12,15-16H,9-10,14H2,1-4H3,(H,29,30).

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]propane-2-sulfonamide?

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]propane-2-sulfonamide has a molecular weight of 552.48 g/mol, XLogP of 5.87, 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]propane-2-sulfonamide is sourced from PubChem (CID 146521675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).