1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide

C23H32ClN7O5S — CID 134523434

About 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 134523434) has the molecular formula C23H32ClN7O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 134523434
• Molecular Formula: C23H32ClN7O5S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.19
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COCC(COC)n1c(NS(=O)(=O)C(C)C(OC(C)C)c2ncc(Cl)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C23H32ClN7O5S/c1-14(2)36-20(21-26-10-18(24)11-27-21)16(4)37(32,33)30-23-29-28-22(17-7-15(3)8-25-9-17)31(23)19(12-34-5)13-35-6/h7-11,14,16,19-20H,12-13H2,1-6H3,(H,29,30)
• InChIKey: QLBSWEJGFDUDSZ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide (CID 134523434) is 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide is COCC(COC)n1c(NS(=O)(=O)C(C)C(OC(C)C)c2ncc(Cl)cn2)nnc1-c1cncc(C)c1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is QLBSWEJGFDUDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O5S/c1-14(2)36-20(21-26-10-18(24)11-27-21)16(4)37(32,33)30-23-29-28-22(17-7-15(3)8-25-9-17)31(23)19(12-34-5)13-35-6/h7-11,14,16,19-20H,12-13H2,1-6H3,(H,29,30).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 554.07 g/mol, XLogP of 3.22, 13 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)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 134523434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).