2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C26H26FN3O6S2 — CID 100552529

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100552529) has the molecular formula C26H26FN3O6S2 and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100552529
• Molecular Formula: C26H26FN3O6S2
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.12
• IUPAC Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C26H26FN3O6S2/c1-16(2)30-21-11-7-18(13-24(21)37-26(30)32)28-25(31)15-29(19-8-5-17(27)6-9-19)38(33,34)20-10-12-22(35-3)23(14-20)36-4/h5-14,16H,15H2,1-4H3,(H,28,31)
• InChIKey: STPUJKZEGXFSAK-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100552529) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)c2ccc(F)cc2)cc1OC.

What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is STPUJKZEGXFSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O6S2/c1-16(2)30-21-11-7-18(13-24(21)37-26(30)32)28-25(31)15-29(19-8-5-17(27)6-9-19)38(33,34)20-10-12-22(35-3)23(14-20)36-4/h5-14,16H,15H2,1-4H3,(H,28,31).

What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 559.64 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100552529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).