N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C26H26N2O5S — CID 23987983

About N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 23987983) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
• PubChem CID: 23987983
• Molecular Formula: C26H26N2O5S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.16
• IUPAC Name: N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
• SMILES: CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1
• InChI: InChI=1S/C26H26N2O5S/c1-4-26(2,3)18-9-13-20(14-10-18)33-21-15-11-19(12-16-21)27-24(29)17-28-25(30)22-7-5-6-8-23(22)34(28,31)32/h5-16H,4,17H2,1-3H3,(H,27,29)
• InChIKey: DWYRHIJFAMMYPI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?

The IUPAC name of N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 23987983) is N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

What is the SMILES notation for N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?

The canonical SMILES for N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1.

What is the InChIKey of N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?

The InChIKey is DWYRHIJFAMMYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-4-26(2,3)18-9-13-20(14-10-18)33-21-15-11-19(12-16-21)27-24(29)17-28-25(30)22-7-5-6-8-23(22)34(28,31)32/h5-16H,4,17H2,1-3H3,(H,27,29).

What are the key properties of N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?

N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 478.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 23987983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).