2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide

C21H20F4N4O3S2 — CID 90910101

About 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide

2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 90910101) has the molecular formula C21H20F4N4O3S2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 90910101
• Molecular Formula: C21H20F4N4O3S2
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.09
• IUPAC Name: 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide
• SMILES: CC(C)N(c1nncs1)S(=O)(=O)c1ccc(CCNC(=O)c2ccc(C(F)(F)F)cc2F)cc1
• InChI: InChI=1S/C21H20F4N4O3S2/c1-13(2)29(20-28-27-12-33-20)34(31,32)16-6-3-14(4-7-16)9-10-26-19(30)17-8-5-15(11-18(17)22)21(23,24)25/h3-8,11-13H,9-10H2,1-2H3,(H,26,30)
• InChIKey: HKUVJJFRZIJMGJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide (CID 90910101) is 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide is CC(C)N(c1nncs1)S(=O)(=O)c1ccc(CCNC(=O)c2ccc(C(F)(F)F)cc2F)cc1.

What is the InChIKey of 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide?

The InChIKey is HKUVJJFRZIJMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O3S2/c1-13(2)29(20-28-27-12-33-20)34(31,32)16-6-3-14(4-7-16)9-10-26-19(30)17-8-5-15(11-18(17)22)21(23,24)25/h3-8,11-13H,9-10H2,1-2H3,(H,26,30).

What are the key properties of 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide?

2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 516.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90910101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).