N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide

C25H28F3N7O2S — CID 129044350

About N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide

N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide (PubChem CID 129044350) has the molecular formula C25H28F3N7O2S and a molecular weight of 547.61 g/mol. Its IUPAC name is N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide
• PubChem CID: 129044350
• Molecular Formula: C25H28F3N7O2S
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide
• SMILES: Cc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)nc1
• InChI: InChI=1S/C25H28F3N7O2S/c1-13-4-18(31-23-32-22(29)33-34-23)8-19(25(26,27)28)21(13)17-2-3-20(30-12-17)38(36,37)35-24-9-14-5-15(10-24)7-16(6-14)11-24/h2-4,8,12,14-16,35H,5-7,9-11H2,1H3,(H4,29,31,32,33,34)
• InChIKey: GDASUPGYFCFZQS-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 138.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?

The IUPAC name of N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide (CID 129044350) is N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide.

What is the SMILES notation for N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?

The canonical SMILES for N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide is Cc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)nc1.

What is the InChIKey of N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?

The InChIKey is GDASUPGYFCFZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2S/c1-13-4-18(31-23-32-22(29)33-34-23)8-19(25(26,27)28)21(13)17-2-3-20(30-12-17)38(36,37)35-24-9-14-5-15(10-24)7-16(6-14)11-24/h2-4,8,12,14-16,35H,5-7,9-11H2,1H3,(H4,29,31,32,33,34).

What are the key properties of N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?

N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide has a molecular weight of 547.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 129044350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).