2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C24H22FN3O4S2 — CID 100550553

About 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100550553) has the molecular formula C24H22FN3O4S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100550553
• Molecular Formula: C24H22FN3O4S2
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.10
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• SMILES: CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C24H22FN3O4S2/c1-16(2)28-21-13-12-17(14-22(21)33-24(28)30)26-23(29)15-27(20-11-7-6-10-19(20)25)34(31,32)18-8-4-3-5-9-18/h3-14,16H,15H2,1-2H3,(H,26,29)
• InChIKey: WEQPVMOKBIGSIH-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100550553) is 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)ccc21.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is WEQPVMOKBIGSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S2/c1-16(2)28-21-13-12-17(14-22(21)33-24(28)30)26-23(29)15-27(20-11-7-6-10-19(20)25)34(31,32)18-8-4-3-5-9-18/h3-14,16H,15H2,1-2H3,(H,26,29).

What are the key properties of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 499.59 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100550553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).