(2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide

C23H28N6O5S — CID 135299879

About (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide (PubChem CID 135299879) has the molecular formula C23H28N6O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
• PubChem CID: 135299879
• Molecular Formula: C23H28N6O5S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.18
• IUPAC Name: (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
• SMILES: COc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)cn2)nnc1[C@H]1C=CCOC1
• InChI: InChI=1S/C23H28N6O5S/c1-14-11-25-18(12-24-14)15(2)16(3)35(31,32)28-23-27-26-22(17-7-6-10-34-13-17)29(23)21-19(30)8-5-9-20(21)33-4/h5-9,11-12,15-17,30H,10,13H2,1-4H3,(H,27,28)/t15-,16-,17-/m0/s1
• InChIKey: WQEPXCCPULGFBF-ULQDDVLXSA-N
• XLogP: 2.68
• TPSA: 141.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?

The IUPAC name of (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide (CID 135299879) is (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide.

What is the SMILES notation for (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide is COc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)cn2)nnc1[C@H]1C=CCOC1.

What is the InChIKey of (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?

The InChIKey is WQEPXCCPULGFBF-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H28N6O5S/c1-14-11-25-18(12-24-14)15(2)16(3)35(31,32)28-23-27-26-22(17-7-6-10-34-13-17)29(23)21-19(30)8-5-9-20(21)33-4/h5-9,11-12,15-17,30H,10,13H2,1-4H3,(H,27,28)/t15-,16-,17-/m0/s1.

What are the key properties of (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?

(2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide has a molecular weight of 500.58 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 135299879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).