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

C24H25Cl2N3O6S — CID 146520285

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

N-[4-[[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 146520285) has the molecular formula C24H25Cl2N3O6S and a molecular weight of 554.45 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
• PubChem CID: 146520285
• Molecular Formula: C24H25Cl2N3O6S
• Molecular Weight: 554.45 g/mol
• Exact Mass: 553.08
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC[C@H](O)CCl)c(C#N)c1
• InChI: InChI=1S/C24H25Cl2N3O6S/c1-24(2,17-8-15(11-27)22(21(26)9-17)34-14-19(30)10-25)16-4-6-20(7-5-16)33-12-18-13-35-23(28-18)29-36(3,31)32/h4-9,13,19,30H,10,12,14H2,1-3H3,(H,28,29)/t19-/m1/s1
• InChIKey: WCBLLKGHPOHUNQ-LJQANCHMSA-N
• XLogP: 4.45
• TPSA: 134.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 146520285) is N-[4-[[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]-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-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC[C@H](O)CCl)c(C#N)c1.

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

The InChIKey is WCBLLKGHPOHUNQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25Cl2N3O6S/c1-24(2,17-8-15(11-27)22(21(26)9-17)34-14-19(30)10-25)16-4-6-20(7-5-16)33-12-18-13-35-23(28-18)29-36(3,31)32/h4-9,13,19,30H,10,12,14H2,1-3H3,(H,28,29)/t19-/m1/s1.

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

N-[4-[[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 554.45 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 146520285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).