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

C21H21FN2O7S3 — CID 58541201

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

N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 58541201) has the molecular formula C21H21FN2O7S3 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylsulfonylmethanesulfonamide
• PubChem CID: 58541201
• Molecular Formula: C21H21FN2O7S3
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.05
• IUPAC Name: N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylsulfonylmethanesulfonamide
• SMILES: COc1cccc(F)c1Oc1ccc(NS(=O)(=O)CS(C)(=O)=O)cc1CC(=O)Cc1nccs1
• InChI: InChI=1S/C21H21FN2O7S3/c1-30-19-5-3-4-17(22)21(19)31-18-7-6-15(24-34(28,29)13-33(2,26)27)10-14(18)11-16(25)12-20-23-8-9-32-20/h3-10,24H,11-13H2,1-2H3
• InChIKey: OROCSQUSTXYXIF-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 128.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylsulfonylmethanesulfonamide (CID 58541201) is N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylsulfonylmethanesulfonamide.

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

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

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

The InChIKey is OROCSQUSTXYXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O7S3/c1-30-19-5-3-4-17(22)21(19)31-18-7-6-15(24-34(28,29)13-33(2,26)27)10-14(18)11-16(25)12-20-23-8-9-32-20/h3-10,24H,11-13H2,1-2H3.

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

N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 528.61 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 58541201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).