N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide

C21H15F6N5O4S — CID 146525865

About N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525865) has the molecular formula C21H15F6N5O4S and a molecular weight of 547.44 g/mol. Its IUPAC name is N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 146525865
• Molecular Formula: C21H15F6N5O4S
• Molecular Weight: 547.44 g/mol
• Exact Mass: 547.07
• IUPAC Name: N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2Cc3cccc(OC(F)(F)F)c3C2)ccn1
• InChI: InChI=1S/C21H15F6N5O4S/c22-20(23,24)12-6-14(19(33)31-13-4-5-29-17(7-13)37(28,34)35)18(30-8-12)32-9-11-2-1-3-16(15(11)10-32)36-21(25,26)27/h1-8H,9-10H2,(H2,28,34,35)(H,29,31,33)
• InChIKey: CNOXRGMDUBFOHD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525865) is N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2Cc3cccc(OC(F)(F)F)c3C2)ccn1.

What is the InChIKey of N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is CNOXRGMDUBFOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N5O4S/c22-20(23,24)12-6-14(19(33)31-13-4-5-29-17(7-13)37(28,34)35)18(30-8-12)32-9-11-2-1-3-16(15(11)10-32)36-21(25,26)27/h1-8H,9-10H2,(H2,28,34,35)(H,29,31,33).

What are the key properties of N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?

N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 547.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-sulfamoyl-4-pyridinyl)-2-[4-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).