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

C22H24N8O6S — CID 126603125

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide (PubChem CID 126603125) has the molecular formula C22H24N8O6S and a molecular weight of 528.55 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
• PubChem CID: 126603125
• Molecular Formula: C22H24N8O6S
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.15
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-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(-c3cnccn3)n2-c2c(OC)cccc2OC)cn1
• InChI: InChI=1S/C22H24N8O6S/c1-13(20(31)14-11-26-18(36-4)12-25-14)37(32,33)29-22-28-27-21(15-10-23-8-9-24-15)30(22)19-16(34-2)6-5-7-17(19)35-3/h5-13,20,31H,1-4H3,(H,28,29)/t13-,20-/m0/s1
• InChIKey: AXFWTMSFVLYQMQ-RBZFPXEDSA-N
• XLogP: 1.40
• TPSA: 176.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide (CID 126603125) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-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(-c3cnccn3)n2-c2c(OC)cccc2OC)cn1.

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

The InChIKey is AXFWTMSFVLYQMQ-RBZFPXEDSA-N. The full InChI is InChI=1S/C22H24N8O6S/c1-13(20(31)14-11-26-18(36-4)12-25-14)37(32,33)29-22-28-27-21(15-10-23-8-9-24-15)30(22)19-16(34-2)6-5-7-17(19)35-3/h5-13,20,31H,1-4H3,(H,28,29)/t13-,20-/m0/s1.

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 528.55 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 126603125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).