4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide

C27H23FN2O6S2 — CID 58541257

About 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide

4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide (PubChem CID 58541257) has the molecular formula C27H23FN2O6S2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide
• PubChem CID: 58541257
• Molecular Formula: C27H23FN2O6S2
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.10
• IUPAC Name: 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide
• SMILES: COc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1CC(=O)Cc1nccs1
• InChI: InChI=1S/C27H23FN2O6S2/c1-17(31)18-6-9-22(10-7-18)38(33,34)30-20-8-11-24(36-27-23(28)4-3-5-25(27)35-2)19(14-20)15-21(32)16-26-29-12-13-37-26/h3-14,30H,15-16H2,1-2H3
• InChIKey: PQWIYSQVBJFHQY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide (CID 58541257) is 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide is COc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1CC(=O)Cc1nccs1.

What is the InChIKey of 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide?

The InChIKey is PQWIYSQVBJFHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O6S2/c1-17(31)18-6-9-22(10-7-18)38(33,34)30-20-8-11-24(36-27-23(28)4-3-5-25(27)35-2)19(14-20)15-21(32)16-26-29-12-13-37-26/h3-14,30H,15-16H2,1-2H3.

What are the key properties of 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide?

4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide has a molecular weight of 554.62 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58541257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).