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

C42H41BrF2N8O12S4 — CID 87417128

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

N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide (PubChem CID 87417128) has the molecular formula C42H41BrF2N8O12S4 and a molecular weight of 1096.00 g/mol. Its IUPAC name is N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide.

Molecular Properties

• Compound Name: N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide
• PubChem CID: 87417128
• Molecular Formula: C42H41BrF2N8O12S4
• Molecular Weight: 1096.00 g/mol
• Exact Mass: 1094.09
• IUPAC Name: N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide
• SMILES: COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)c(Br)s1.COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)cs1
• InChI: InChI=1S/C21H20BrFN4O6S2.C21H21FN4O6S2/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;1-31-16-5-3-4-6-17(16)32-18-9-13(22)7-8-15(18)25-19(27)10-20(28)26-21-24-14(12-33-21)11-23-34(2,29)30/h3-9,24H,10-11H2,1-2H3,(H,25,28)(H,26,27,29);3-9,12,23H,10-11H2,1-2H3,(H,25,27)(H,24,26,28)
• InChIKey: QVIOVXXVCICDKS-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 271.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1096.00
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide (CID 87417128) is N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide.

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

The canonical SMILES for N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide is COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)c(Br)s1.COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)cs1.

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

The InChIKey is QVIOVXXVCICDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O6S2.C21H21FN4O6S2/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;1-31-16-5-3-4-6-17(16)32-18-9-13(22)7-8-15(18)25-19(27)10-20(28)26-21-24-14(12-33-21)11-23-34(2,29)30/h3-9,24H,10-11H2,1-2H3,(H,25,28)(H,26,27,29);3-9,12,23H,10-11H2,1-2H3,(H,25,27)(H,24,26,28).

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

N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide has a molecular weight of 1096.00 g/mol, XLogP of 6.96, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-bromo-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]propanediamide;N-[4-fluoro-2-(2-methoxyphenoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]propanediamide is sourced from PubChem (CID 87417128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).