(2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide

C26H32ClN7O5S — CID 126592675

About (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide

(2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide (PubChem CID 126592675) has the molecular formula C26H32ClN7O5S and a molecular weight of 590.11 g/mol. Its IUPAC name is (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide.

Molecular Properties

• Compound Name: (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide
• PubChem CID: 126592675
• Molecular Formula: C26H32ClN7O5S
• Molecular Weight: 590.11 g/mol
• Exact Mass: 589.19
• IUPAC Name: (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide
• SMILES: C=N/C(=N\C=C(/C)Cl)[C@@H](OCC)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C26H32ClN7O5S/c1-8-39-23(24(28-5)30-14-17(3)27)18(4)40(35,36)33-26-32-31-25(19-12-16(2)13-29-15-19)34(26)22-20(37-6)10-9-11-21(22)38-7/h9-15,18,23H,5,8H2,1-4,6-7H3,(H,32,33)/b17-14+,30-24-/t18-,23-/m0/s1
• InChIKey: LAUHUUVDSGRNHI-KCWUXFBDSA-N
• XLogP: 4.39
• TPSA: 142.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.11
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide?

The IUPAC name of (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide (CID 126592675) is (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide.

What is the SMILES notation for (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide?

The canonical SMILES for (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide is C=N/C(=N\C=C(/C)Cl)[C@@H](OCC)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC.

What is the InChIKey of (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide?

The InChIKey is LAUHUUVDSGRNHI-KCWUXFBDSA-N. The full InChI is InChI=1S/C26H32ClN7O5S/c1-8-39-23(24(28-5)30-14-17(3)27)18(4)40(35,36)33-26-32-31-25(19-12-16(2)13-29-15-19)34(26)22-20(37-6)10-9-11-21(22)38-7/h9-15,18,23H,5,8H2,1-4,6-7H3,(H,32,33)/b17-14+,30-24-/t18-,23-/m0/s1.

What are the key properties of (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide?

(2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide has a molecular weight of 590.11 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide is sourced from PubChem (CID 126592675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).