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

C23H25N7O5S — CID 122702035

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (PubChem CID 122702035) has the molecular formula C23H25N7O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
• PubChem CID: 122702035
• Molecular Formula: C23H25N7O5S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.16
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](O)c2cnc(C)cn2)nnc1-c1cccnc1
• InChI: InChI=1S/C23H25N7O5S/c1-14-11-26-17(13-25-14)21(31)15(2)36(32,33)29-23-28-27-22(16-7-6-10-24-12-16)30(23)20-18(34-3)8-5-9-19(20)35-4/h5-13,15,21,31H,1-4H3,(H,28,29)/t15-,21-/m0/s1
• InChIKey: YDJKYITYXUCPDW-BTYIYWSLSA-N
• XLogP: 2.31
• TPSA: 154.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (CID 122702035) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](O)c2cnc(C)cn2)nnc1-c1cccnc1.

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

The InChIKey is YDJKYITYXUCPDW-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H25N7O5S/c1-14-11-26-17(13-25-14)21(31)15(2)36(32,33)29-23-28-27-22(16-7-6-10-24-12-16)30(23)20-18(34-3)8-5-9-19(20)35-4/h5-13,15,21,31H,1-4H3,(H,28,29)/t15-,21-/m0/s1.

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 511.56 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122702035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).