(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide

C23H25N7O6S — CID 122702571

About (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide (PubChem CID 122702571) has the molecular formula C23H25N7O6S and a molecular weight of 527.56 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
• PubChem CID: 122702571
• Molecular Formula: C23H25N7O6S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.16
• IUPAC Name: (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)C[C@@H](O)c3cnc(C)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C23H25N7O6S/c1-14-11-25-16(12-24-14)17(31)13-37(32,33)29-23-28-27-22(15-7-5-10-20(26-15)36-4)30(23)21-18(34-2)8-6-9-19(21)35-3/h5-12,17,31H,13H2,1-4H3,(H,28,29)/t17-/m1/s1
• InChIKey: NIQGHMDOTVZWBX-QGZVFWFLSA-N
• XLogP: 1.93
• 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	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide?

The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide (CID 122702571) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide.

What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide?

The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C[C@@H](O)c3cnc(C)cn3)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide?

The InChIKey is NIQGHMDOTVZWBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N7O6S/c1-14-11-25-16(12-24-14)17(31)13-37(32,33)29-23-28-27-22(15-7-5-10-20(26-15)36-4)30(23)21-18(34-2)8-6-9-19(21)35-3/h5-12,17,31H,13H2,1-4H3,(H,28,29)/t17-/m1/s1.

What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide?

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide has a molecular weight of 527.56 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide is sourced from PubChem (CID 122702571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).