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

C21H20ClFN4O6S2 — CID 87230721

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

N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide (PubChem CID 87230721) has the molecular formula C21H20ClFN4O6S2 and a molecular weight of 543.00 g/mol. Its IUPAC name is N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide.

Molecular Properties

• Compound Name: N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide
• PubChem CID: 87230721
• Molecular Formula: C21H20ClFN4O6S2
• Molecular Weight: 543.00 g/mol
• Exact Mass: 542.05
• IUPAC Name: N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide
• SMILES: COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)c(Cl)s1
• InChI: InChI=1S/C21H20ClFN4O6S2/c1-32-15-5-3-4-6-16(15)33-17-9-12(23)7-8-13(17)25-18(28)10-19(29)27-21-26-14(20(22)34-21)11-24-35(2,30)31/h3-9,24H,10-11H2,1-2H3,(H,25,28)(H,26,27,29)
• InChIKey: HUWDYIYKBNUCBR-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.00
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide (CID 87230721) is N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide.

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

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

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

The InChIKey is HUWDYIYKBNUCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O6S2/c1-32-15-5-3-4-6-16(15)33-17-9-12(23)7-8-13(17)25-18(28)10-19(29)27-21-26-14(20(22)34-21)11-24-35(2,30)31/h3-9,24H,10-11H2,1-2H3,(H,25,28)(H,26,27,29).

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

N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide has a molecular weight of 543.00 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide is sourced from PubChem (CID 87230721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).