N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide

C22H23FN4O8S3 — CID 87230886

About N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide

N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide (PubChem CID 87230886) has the molecular formula C22H23FN4O8S3 and a molecular weight of 586.65 g/mol. Its IUPAC name is N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide.

Molecular Properties

• Compound Name: N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide
• PubChem CID: 87230886
• Molecular Formula: C22H23FN4O8S3
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.07
• IUPAC Name: N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide
• SMILES: COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)c(S(C)(=O)=O)s1
• InChI: InChI=1S/C22H23FN4O8S3/c1-34-16-6-4-5-7-17(16)35-18-10-13(23)8-9-14(18)25-19(28)11-20(29)27-22-26-15(12-24-38(3,32)33)21(36-22)37(2,30)31/h4-10,24H,11-12H2,1-3H3,(H,25,28)(H,26,27,29)
• InChIKey: UJRBABQNHFKPQH-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 169.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide?

The IUPAC name of N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide (CID 87230886) is N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide.

What is the SMILES notation for N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide?

The canonical SMILES for N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide is COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)c(S(C)(=O)=O)s1.

What is the InChIKey of N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide?

The InChIKey is UJRBABQNHFKPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O8S3/c1-34-16-6-4-5-7-17(16)35-18-10-13(23)8-9-14(18)25-19(28)11-20(29)27-22-26-15(12-24-38(3,32)33)21(36-22)37(2,30)31/h4-10,24H,11-12H2,1-3H3,(H,25,28)(H,26,27,29).

What are the key properties of N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide?

N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide has a molecular weight of 586.65 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]propanediamide is sourced from PubChem (CID 87230886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).