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

C28H27FN2O5S2 — CID 58541350

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

N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 58541350) has the molecular formula C28H27FN2O5S2 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-4-propan-2-ylbenzenesulfonamide
• PubChem CID: 58541350
• Molecular Formula: C28H27FN2O5S2
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-4-propan-2-ylbenzenesulfonamide
• SMILES: COc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1CC(=O)Cc1nccs1
• InChI: InChI=1S/C28H27FN2O5S2/c1-18(2)19-7-10-23(11-8-19)38(33,34)31-21-9-12-25(36-28-24(29)5-4-6-26(28)35-3)20(15-21)16-22(32)17-27-30-13-14-37-27/h4-15,18,31H,16-17H2,1-3H3
• InChIKey: KPGLMVKYNZFVLG-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-4-propan-2-ylbenzenesulfonamide?

The IUPAC name of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-4-propan-2-ylbenzenesulfonamide (CID 58541350) is N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-4-propan-2-ylbenzenesulfonamide.

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

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

The InChIKey is KPGLMVKYNZFVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5S2/c1-18(2)19-7-10-23(11-8-19)38(33,34)31-21-9-12-25(36-28-24(29)5-4-6-26(28)35-3)20(15-21)16-22(32)17-27-30-13-14-37-27/h4-15,18,31H,16-17H2,1-3H3.

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

N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 554.67 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 58541350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).