3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

C20H20N2O6S2 — CID 11662332

About 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 11662332) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 11662332
• Molecular Formula: C20H20N2O6S2
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.08
• IUPAC Name: 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
• SMILES: C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C20H20N2O6S2/c1-13(12-23)27-16-9-14(19(24)22-20-21-7-8-29-20)10-17(11-16)28-15-3-5-18(6-4-15)30(2,25)26/h3-11,13,23H,12H2,1-2H3,(H,21,22,24)/t13-/m0/s1
• InChIKey: WXZJALPRVRLDDJ-ZDUSSCGKSA-N
• XLogP: 3.35
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (CID 11662332) is 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1.

What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is WXZJALPRVRLDDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-13(12-23)27-16-9-14(19(24)22-20-21-7-8-29-20)10-17(11-16)28-15-3-5-18(6-4-15)30(2,25)26/h3-11,13,23H,12H2,1-2H3,(H,21,22,24)/t13-/m0/s1.

What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?

3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 448.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 11662332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).