(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide

C23H25N7O6S — CID 122701704

About (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide (PubChem CID 122701704) has the molecular formula C23H25N7O6S and a molecular weight of 527.56 g/mol. Its IUPAC name is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
• PubChem CID: 122701704
• Molecular Formula: C23H25N7O6S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.16
• IUPAC Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
• SMILES: COc1cnc([C@H](O)[C@@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1
• InChI: InChI=1S/C23H25N7O6S/c1-14(21(31)16-12-26-19(36-4)13-25-16)37(32,33)29-23-28-27-22(15-7-6-10-24-11-15)30(23)20-17(34-2)8-5-9-18(20)35-3/h5-14,21,31H,1-4H3,(H,28,29)/t14-,21-/m1/s1
• InChIKey: MSNPNVKAJKTQQN-SPLOXXLWSA-N
• XLogP: 2.01
• TPSA: 163.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide?

The IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide (CID 122701704) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide is COc1cnc([C@H](O)[C@@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.

What is the InChIKey of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide?

The InChIKey is MSNPNVKAJKTQQN-SPLOXXLWSA-N. The full InChI is InChI=1S/C23H25N7O6S/c1-14(21(31)16-12-26-19(36-4)13-25-16)37(32,33)29-23-28-27-22(15-7-6-10-24-11-15)30(23)20-17(34-2)8-5-9-18(20)35-3/h5-14,21,31H,1-4H3,(H,28,29)/t14-,21-/m1/s1.

What are the key properties of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide?

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 527.56 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).