(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide

C28H37N7O6S — CID 126590688

About (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide

(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide (PubChem CID 126590688) has the molecular formula C28H37N7O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide
• PubChem CID: 126590688
• Molecular Formula: C28H37N7O6S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.25
• IUPAC Name: (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide
• SMILES: C=N/C(=N\C=C(C)C)[C@H](OC(C)C)[C@@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C28H37N7O6S/c1-17(2)16-30-26(29-6)25(41-18(3)4)19(5)42(36,37)34-28-33-32-27(20-12-10-15-23(31-20)40-9)35(28)24-21(38-7)13-11-14-22(24)39-8/h10-16,18-19,25H,6H2,1-5,7-9H3,(H,33,34)/b30-26-/t19-,25-/m1/s1
• InChIKey: LXEDWRPFNJBQBS-CBXWSYHPSA-N
• XLogP: 4.30
• TPSA: 151.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide?

The IUPAC name of (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide (CID 126590688) is (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide.

What is the SMILES notation for (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide?

The canonical SMILES for (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide is C=N/C(=N\C=C(C)C)[C@H](OC(C)C)[C@@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1-c1c(OC)cccc1OC.

What is the InChIKey of (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide?

The InChIKey is LXEDWRPFNJBQBS-CBXWSYHPSA-N. The full InChI is InChI=1S/C28H37N7O6S/c1-17(2)16-30-26(29-6)25(41-18(3)4)19(5)42(36,37)34-28-33-32-27(20-12-10-15-23(31-20)40-9)35(28)24-21(38-7)13-11-14-22(24)39-8/h10-16,18-19,25H,6H2,1-5,7-9H3,(H,33,34)/b30-26-/t19-,25-/m1/s1.

What are the key properties of (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide?

(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide has a molecular weight of 599.71 g/mol, XLogP of 4.30, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide is sourced from PubChem (CID 126590688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).