1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C19H24ClN7O4S2 — CID 134522991

About 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134522991) has the molecular formula C19H24ClN7O4S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134522991
• Molecular Formula: C19H24ClN7O4S2
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.10
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2CCSC)n1
• InChI: InChI=1S/C19H24ClN7O4S2/c1-12(16(31-3)17-21-10-13(20)11-22-17)33(28,29)26-19-25-24-18(27(19)8-9-32-4)14-6-5-7-15(23-14)30-2/h5-7,10-12,16H,8-9H2,1-4H3,(H,25,26)
• InChIKey: OGWRDDYUIZMGGM-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134522991) is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2CCSC)n1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The InChIKey is OGWRDDYUIZMGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7O4S2/c1-12(16(31-3)17-21-10-13(20)11-22-17)33(28,29)26-19-25-24-18(27(19)8-9-32-4)14-6-5-7-15(23-14)30-2/h5-7,10-12,16H,8-9H2,1-4H3,(H,25,26).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 514.03 g/mol, XLogP of 2.67, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134522991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).