(1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide

C24H25N7O6S — CID 176525617

About (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide

(1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 176525617) has the molecular formula C24H25N7O6S and a molecular weight of 539.57 g/mol. Its IUPAC name is (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 176525617
• Molecular Formula: C24H25N7O6S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.16
• IUPAC Name: (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cnc([C@@H](OC)[C@@H](C)S(=O)(=O)Nc2nnc(C3=C=C=CC(C)=N3)n2-c2c(O)cccc2OC)nc1
• InChI: InChI=1S/C24H25N7O6S/c1-14-8-6-9-17(27-14)23-28-29-24(31(23)20-18(32)10-7-11-19(20)36-4)30-38(33,34)15(2)21(37-5)22-25-12-16(35-3)13-26-22/h7-8,10-13,15,21,32H,1-5H3,(H,29,30)/t15-,21+/m1/s1
• InChIKey: DHFODLASEDUDDN-VFNWGFHPSA-N
• XLogP: 2.42
• TPSA: 162.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide (CID 176525617) is (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide is COc1cnc([C@@H](OC)[C@@H](C)S(=O)(=O)Nc2nnc(C3=C=C=CC(C)=N3)n2-c2c(O)cccc2OC)nc1.

What is the InChIKey of (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is DHFODLASEDUDDN-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H25N7O6S/c1-14-8-6-9-17(27-14)23-28-29-24(31(23)20-18(32)10-7-11-19(20)36-4)30-38(33,34)15(2)21(37-5)22-25-12-16(35-3)13-26-22/h7-8,10-13,15,21,32H,1-5H3,(H,29,30)/t15-,21+/m1/s1.

What are the key properties of (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide?

(1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 539.57 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 176525617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).