(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C24H29N7O5S2 — CID 134541888

About (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134541888) has the molecular formula C24H29N7O5S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134541888
• Molecular Formula: C24H29N7O5S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.17
• IUPAC Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: CCO[C@@H](c1ncc(C)cn1)[C@@H](C)S(=O)(=O)Nc1nnc(-c2nc(C)cs2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C24H29N7O5S2/c1-7-36-20(21-25-11-14(2)12-26-21)16(4)38(32,33)30-24-29-28-22(23-27-15(3)13-37-23)31(24)19-17(34-5)9-8-10-18(19)35-6/h8-13,16,20H,7H2,1-6H3,(H,29,30)/t16-,20-/m1/s1
• InChIKey: XUOKNIJSFFLWJP-OXQOHEQNSA-N
• XLogP: 3.72
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134541888) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is CCO[C@@H](c1ncc(C)cn1)[C@@H](C)S(=O)(=O)Nc1nnc(-c2nc(C)cs2)n1-c1c(OC)cccc1OC.

What is the InChIKey of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is XUOKNIJSFFLWJP-OXQOHEQNSA-N. The full InChI is InChI=1S/C24H29N7O5S2/c1-7-36-20(21-25-11-14(2)12-26-21)16(4)38(32,33)30-24-29-28-22(23-27-15(3)13-37-23)31(24)19-17(34-5)9-8-10-18(19)35-6/h8-13,16,20H,7H2,1-6H3,(H,29,30)/t16-,20-/m1/s1.

What are the key properties of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 559.67 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134541888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).