1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

C17H16F3N7O5S3 — CID 67289339

About 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 67289339) has the molecular formula C17H16F3N7O5S3 and a molecular weight of 551.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• PubChem CID: 67289339
• Molecular Formula: C17H16F3N7O5S3
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.03
• IUPAC Name: 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• SMILES: CCNC(=O)Nc1ncc(-c2cncc(S(N)(=O)=O)c2)c(-c2nc(C(F)(F)F)cs2)c1S(N)(=O)=O
• InChI: InChI=1S/C17H16F3N7O5S3/c1-2-24-16(28)27-14-13(35(22,31)32)12(15-26-11(7-33-15)17(18,19)20)10(6-25-14)8-3-9(5-23-4-8)34(21,29)30/h3-7H,2H2,1H3,(H2,21,29,30)(H2,22,31,32)(H2,24,25,27,28)
• InChIKey: VFKJPBRLTDSELP-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 200.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The IUPAC name of 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 67289339) is 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

What is the SMILES notation for 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The canonical SMILES for 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is CCNC(=O)Nc1ncc(-c2cncc(S(N)(=O)=O)c2)c(-c2nc(C(F)(F)F)cs2)c1S(N)(=O)=O.

What is the InChIKey of 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The InChIKey is VFKJPBRLTDSELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O5S3/c1-2-24-16(28)27-14-13(35(22,31)32)12(15-26-11(7-33-15)17(18,19)20)10(6-25-14)8-3-9(5-23-4-8)34(21,29)30/h3-7H,2H2,1H3,(H2,21,29,30)(H2,22,31,32)(H2,24,25,27,28).

What are the key properties of 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 551.55 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 67289339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).